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Molecule
4′-Formylacetanilide Thiosemicarbazone
CAS: 104-06-3 · C10H12N4OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-06-3
- Molecular Formula
- C10H12N4OS
- Molecular Mass
- 236.30 g/mol
Identifiers
CAS Registry Number
104-06-3
SMILES
CC(O)=Nc1ccc(C=NNC(=N)S)cc1
InChI Key
SRVJKTDHMYAMHA-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)
Names and Synonyms
- 4′-Formylacetanilide Thiosemicarbazone Systematic Name
- Acetamide, N-[4-[[2-(aminothioxomethyl)hydrazinylidene]methyl]phenyl]- Synonym
- Acetanilide, 4′-formyl-, 4′-(thiosemicarbazone) Synonym
- Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]- Synonym
- Acetanilide, 4′-formyl-, thiosemicarbazone Synonym
- N-[4-[[2-(Aminothioxomethyl)hydrazinylidene]methyl]phenyl]acetamide Synonym
- Tb I/698 Synonym
- Sdt 1041 Synonym
- 4207RP Synonym
- p-Acetamidobenzaldehyde thiosemicarbazone Synonym
- p-Acetylaminobenzaldehyde thiosemicarbazone Synonym
- Aktivan Synonym
- Ambathizon Synonym
- Amithiozone Synonym
- Antib Synonym
- Benthiozone Synonym
- Benzothiozane Synonym
- Benzothiozon Synonym
- Berculon A Synonym
- Berkazon Synonym
- Conteben Synonym
- Diasan Synonym
- Domakol Synonym
- 4′-Formylacetanilide thiosemicarbazone Synonym
- Ilbion Synonym
- Livazone Synonym
- Myvizone Synonym
- Neustab Synonym
- Novakol Synonym
- Nuclon argentinian Synonym
- Panrone Synonym
- Parazone Synonym
- Seroden Synonym
- Siocarbazone Synonym
- Tb I Synonym
- Tebalon Synonym
- Tebecure Synonym
- Tebemar Synonym
- Tebethion Synonym
- Tebethione Synonym
- Tebezon Synonym
- Thiacetazone Synonym
- Thiacetone Synonym
- Thibon Synonym
- Thibone Synonym
- Thioacetazone Synonym
- Thiocarbazil Synonym
- Thiomicid Synonym
- Thionicid Synonym
- Thioparamizone Synonym
- Thiotebezin Synonym
- Thizone Synonym
- Tibicur Synonym
- Tibione Synonym
- Tibon Synonym
- Tibone Synonym
- Tiobicina Synonym
- Tiocarone Synonym
- Tiosecolo Synonym
- Tubercazon Synonym
- Tebesone I Synonym
- Thiosemicarbazone Synonym
- Tubigal Synonym
- 4-Acetylaminobenzaldehyde thiosemicarbazone Synonym
- Tioacetazon Synonym
- Tiacetazon Synonym
- Amitiozon Synonym
- Diazan Synonym
- Tibion Synonym
- Neotibil Synonym
- Tibizan Synonym
- Thioparamizon Synonym
- Mivizon Synonym
- Thioacetazon Synonym
- Tioatsetazon Synonym
- Tubin Synonym
- Thiotebicina Synonym
- Thiotebesin Synonym
- SQ 2321 Synonym
- Thiosemicarbazone (pharmaceutical) Synonym
- Thiocarbazyl Synonym
- Diazane Synonym
- Mirizone Neustab Synonym
- NSC 3550 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.30 g/mol | CAS Common Chemistry |
| 236.3 g/mol | RDKit | |
| 236.293 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(C=NNC(=S)N)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=SRVJKTDHMYAMHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225 °C (decomp) | CAS Common Chemistry |
| Name | 4′-Formylacetanilide thiosemicarbazone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.83000000000001 Ų | RDKit |
| 80.83 Ų | RDKit | |
| LogP | 2.08257 | RDKit |
| 2.0826 | RDKit | |
| Molar Refractivity | 69.28220000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 236.073182004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 236.30 g/mol. Edit any field — others recompute live.
