cyclohexylthiourea

• ChemBase ID: 52088
• Molecular Formular: C7H14N2S
• Molecular Mass: 158.26446
• Monoisotopic Mass: 158.08776946
• SMILES: N(C(=S)N)C1CCCCC1
• Canonical SMILES: NC(=S)NC1CCCCC1
• InChI: InChI=1S/C7H14N2S/c8-7(10)9-6-4-2-1-3-5-6/h6H,1-5H2,(H3,8,9,10)
• InChIKey: LEEHHPPLIOFGSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexylthiourea
• IUPAC Traditional name: thiourea, cyclohexyl- (9CI)
• Synonyms: 1-Cyclohexyl-2-thiourea; Cyclohexyl-thiourea

Database IDs

• CAS Number: 5055-72-1
• MDL Number: MFCD00060341
• PubChem SID: 162056851
• PubChem CID: 1471603

CALCULATED PROPERTIES

• Acid pKa: 14.067252
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.5489823
• LogD (pH = 7.4): 1.5489821
• Log P: 1.5489823
• Molar Refractivity: 47.0444 cm^3
• Polarizability: 18.610128 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162°C; 165 - 167°C
• Hydrophobicity(logP): 1.337

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%