4-amino-3-methylbenzene-1-carbothioamide

• ChemBase ID: 300299
• Molecular Formular: C8H10N2S
• Molecular Mass: 166.2434
• Monoisotopic Mass: 166.05646933
• SMILES: Cc1cc(ccc1N)C(=S)N
• Canonical SMILES: NC(=S)c1ccc(c(c1)C)N
• InChI: InChI=1S/C8H10N2S/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,9H2,1H3,(H2,10,11)
• InChIKey: KGTPVFAYPUSPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-methylbenzene-1-carbothioamide
• IUPAC Traditional name: 4-amino-3-methylbenzenecarbothioamide
• Synonyms: 4-Amino-3-methylthiobenzamide

Database IDs

• MDL Number: MFCD12805233

CALCULATED PROPERTIES

• Acid pKa: 13.496996
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3885626
• LogD (pH = 7.4): 1.3981282
• Log P: 1.3982512
• Molar Refractivity: 52.8689 cm^3
• Polarizability: 19.454529 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%