3-amino-1-cyclohexylthiourea

• ChemBase ID: 52087
• Molecular Formular: C7H15N3S
• Molecular Mass: 173.2791
• Monoisotopic Mass: 173.0986685
• SMILES: NNC(=S)NC1CCCCC1
• Canonical SMILES: NNC(=S)NC1CCCCC1
• InChI: InChI=1S/C7H15N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h6H,1-5,8H2,(H2,9,10,11)
• InChIKey: LVEUHPMMNLURRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-cyclohexylthiourea
• IUPAC Traditional name: 3-amino-1-cyclohexylthiourea
• Synonyms: 4-Cyclohexyl-3-thiosemicarbazide

Database IDs

• CAS Number: 21198-18-5
• MDL Number: MFCD00021318
• PubChem SID: 162056850
• PubChem CID: 722813

CALCULATED PROPERTIES

• Acid pKa: 13.909074
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.2429098
• LogD (pH = 7.4): 1.2523843
• Log P: 1.2525066
• Molar Refractivity: 51.5285 cm^3
• Polarizability: 20.035456 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false