4-(propan-2-yl)benzene-1-carbothioamide

• ChemBase ID: 42821
• Molecular Formular: C10H13NS
• Molecular Mass: 179.28192
• Monoisotopic Mass: 179.07687042
• SMILES: C(=S)(c1ccc(cc1)C(C)C)N
• Canonical SMILES: CC(c1ccc(cc1)C(=S)N)C
• InChI: InChI=1S/C10H13NS/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H2,11,12)
• InChIKey: SDNLXXUGUAWDAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)benzene-1-carbothioamide
• IUPAC Traditional name: 4-isopropylbenzenecarbothioamide
• Synonyms: 4-Isopropylbenzenecarbothioamide

Database IDs

• CAS Number: 53515-20-1
• MDL Number: MFCD05264094
• PubChem SID: 162047584
• PubChem CID: 2078831

CALCULATED PROPERTIES

• Acid pKa: 12.834448
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9587648
• LogD (pH = 7.4): 2.9587662
• Log P: 2.9587648
• Molar Refractivity: 57.3181 cm^3
• Polarizability: 22.03239 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C; 150 - 152 °C; 150-152°C
• Hydrophobicity(logP): 2.932

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%