2-aminobenzene-1-carbothioamide

• ChemBase ID: 250185
• Molecular Formular: C7H8N2S
• Molecular Mass: 152.21682
• Monoisotopic Mass: 152.04081927
• SMILES: c1(C(=S)N)c(N)cccc1
• Canonical SMILES: NC(=S)c1ccccc1N
• InChI: InChI=1S/C7H8N2S/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)
• InChIKey: HPZKAJRFABCGFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminobenzene-1-carbothioamide
• IUPAC Traditional name: O-aminothiobenzamide
• Synonyms: 2-aminobenzene-1-carbothioamide; 2-AMINO-THIOBENZAMIDE

Database IDs

• CAS Number: 2454-39-9
• MDL Number: MFCD00963496
• PubChem SID: 164306095
• PubChem CID: 1550990

CALCULATED PROPERTIES

• Acid pKa: 13.002192
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.879179
• LogD (pH = 7.4): 0.8847599
• Log P: 0.88482976
• Molar Refractivity: 47.8277 cm^3
• Polarizability: 17.690588 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.028

Product Information

• Purity: 95%; 98%