cyclohexanecarbothioamide

• ChemBase ID: 257840
• Molecular Formular: C7H13NS
• Molecular Mass: 143.24982
• Monoisotopic Mass: 143.07687042
• SMILES: C(=S)(C1CCCCC1)N
• Canonical SMILES: NC(=S)C1CCCCC1
• InChI: InChI=1S/C7H13NS/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9)
• InChIKey: JMMKXVYQBRGGJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexanecarbothioamide
• IUPAC Traditional name: cyclohexanecarbothioamide
• Synonyms: cyclohexanecarbothioamide

Database IDs

• MDL Number: MFCD06191625
• PubChem SID: 164313750
• PubChem CID: 12336049

CALCULATED PROPERTIES

• Acid pKa: 12.679624
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.9730502
• LogD (pH = 7.4): 1.9730521
• Log P: 1.9730835
• Molar Refractivity: 43.659 cm^3
• Polarizability: 17.4885 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.777

Product Information

• Purity: 95%