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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
Names and Synonyms:
4′-Formylacetanilide Thiosemicarbazone
Acetamide, N-[4-[[2-(aminothioxomethyl)hydrazinylidene]methyl]phenyl]-
Acetanilide, 4′-formyl-, 4′-(thiosemicarbazone)
Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-
Acetanilide, 4′-formyl-, thiosemicarbazone
N-[4-[[2-(Aminothioxomethyl)hydrazinylidene]methyl]phenyl]acetamide
Tb I/698
Sdt 1041
4207RP
p-Acetamidobenzaldehyde thiosemicarbazone
p-Acetylaminobenzaldehyde thiosemicarbazone
Aktivan
Ambathizon
Amithiozone
Antib
Benthiozone
Benzothiozane
Benzothiozon
Berculon A
Berkazon
Conteben
Diasan
Domakol
4′-Formylacetanilide thiosemicarbazone
Ilbion
Livazone
Myvizone
Neustab
Novakol
Nuclon argentinian
Panrone
Parazone
Seroden
Siocarbazone
Tb I
Tebalon
Tebecure
Tebemar
Tebethion
Tebethione
Tebezon
Thiacetazone
Thiacetone
Thibon
Thibone
Thioacetazone
Thiocarbazil
Thiomicid
Thionicid
Thioparamizone
Thiotebezin
Thizone
Tibicur
Tibione
Tibon
Tibone
Tiobicina
Tiocarone
Tiosecolo
Tubercazon
Tebesone I
Thiosemicarbazone
Tubigal
4-Acetylaminobenzaldehyde thiosemicarbazone
Tioacetazon
Tiacetazon
Amitiozon
Diazan
Tibion
Neotibil
Tibizan
Thioparamizon
Mivizon
Thioacetazon
Tioatsetazon
Tubin
Thiotebicina
Thiotebesin
SQ 2321
Thiosemicarbazone (pharmaceutical)
Thiocarbazyl
Diazane
Mirizone Neustab
NSC 3550
Identifiers:
SMILES:
CC(O)=Nc1ccc(C=NNC(=N)S)cc1
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)
Key Properties
Melting Point
225 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.30 g/mol | CAS Common Chemistry |
| 236.3 g/mol | RDKit | |
| 236.073182004 g/mol | RDKit | |
| 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 |
| LogP | 2.08257 | RDKit |
| Molar Refractivity | 69.28220000000002 | RDKit |
