4-aminobenzene-1-carbothioamide

• ChemBase ID: 75235
• Molecular Formular: C7H8N2S
• Molecular Mass: 152.21682
• Monoisotopic Mass: 152.04081927
• SMILES: Nc1ccc(cc1)C(=S)N
• Canonical SMILES: Nc1ccc(cc1)C(=S)N
• InChI: InChI=1S/C7H8N2S/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)
• InChIKey: LZJVSPPXXGXGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobenzene-1-carbothioamide
• IUPAC Traditional name: benzamide, p-aminothio-
• Synonyms: 4-Aminothiobenzamide; 4-aminobenzenecarbothioamide; 4-Aminobenzenecarbothioamide; 4-Aminobenzothioamide; 4-Aminothiobenzamide

Database IDs

• CAS Number: 4114-67-4; 4714-67-4
• MDL Number: MFCD00040927
• PubChem SID: 162040153
• PubChem CID: 2756559

CALCULATED PROPERTIES

• Acid pKa: 13.420398
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.8714797
• LogD (pH = 7.4): 0.88465947
• Log P: 0.88482976
• Molar Refractivity: 47.8277 cm^3
• Polarizability: 17.688194 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-190 °C; 189 - 191°C
• Hydrophobicity(logP): 0.428

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H8N2S

DETAILS

Sigma Aldrich - 724904

Packaging
1 g in glass bottle