3-aminobenzene-1-carbothioamide

• ChemBase ID: 78434
• Molecular Formular: C7H8N2S
• Molecular Mass: 152.21682
• Monoisotopic Mass: 152.04081927
• SMILES: NC(=S)c1cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)C(=S)N
• InChI: InChI=1S/C7H8N2S/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)
• InChIKey: ZKWTUTBIHCNCKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobenzene-1-carbothioamide
• IUPAC Traditional name: 3-aminobenzenecarbothioamide
• Synonyms: 3-Aminothiobenzamide; 3-Aminothiobenzamide; 3-氨基硫代苯甲酰胺

Database IDs

• CAS Number: 78950-36-4
• MDL Number: MFCD04973325
• PubChem SID: 162043201
• PubChem CID: 2060897

CALCULATED PROPERTIES

• Acid pKa: 12.810823
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.8735769
• LogD (pH = 7.4): 0.88468784
• Log P: 0.88482976
• Molar Refractivity: 47.8277 cm^3
• Polarizability: 17.689455 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-131°C

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%; 98%