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Molecule
4-[(Aminothioxomethyl)Amino]Benzoic Acid
CAS: 7366-56-5 · C8H8N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7366-56-5
- Molecular Formula
- C8H8N2O2S
- Molecular Mass
- 196.23 g/mol
Identifiers
CAS Registry Number
7366-56-5
SMILES
N=C(S)Nc1ccc(C(=O)O)cc1
InChI Key
FOYDMXZTPAEILY-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O2S/c9-8(13)10-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)
Names and Synonyms
- 4-[(Aminothioxomethyl)Amino]Benzoic Acid Synonym
- Benzoic acid, 4-[(aminothioxomethyl)amino]- Synonym
- Benzoic acid, p-(thioureido)- Synonym
- 4-[(Aminothioxomethyl)amino]benzoic acid Synonym
- (p-Carboxyphenyl)thiourea Synonym
- 4-Thioureidobenzoic acid Synonym
- N-(4-Carboxyphenyl)thiourea Synonym
- NSC 49255 Synonym
- Thiourea, 4-carboxyphenyl- Synonym
- 4-Carboxyphenylthiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.23 g/mol | CAS Common Chemistry |
| 196.231 g/mol | RDKit | |
| 196.224 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)NC(=S)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O2S/c9-8(13)10-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FOYDMXZTPAEILY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <330 °C | CAS Common Chemistry |
| Name | 4-[(Aminothioxomethyl)amino]benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.18 Ų | RDKit |
| LogP | 1.66127 | RDKit |
| 1.6613 | RDKit | |
| Molar Refractivity | 53.73670000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 196.030648496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 196.23 g/mol. Edit any field — others recompute live.
