3-amino-1-(2-methylcyclohexyl)thiourea

• ChemBase ID: 230579
• Molecular Formular: C8H17N3S
• Molecular Mass: 187.30568
• Monoisotopic Mass: 187.11431856
• SMILES: C(=S)(NC1C(C)CCCC1)NN
• Canonical SMILES: NNC(=S)NC1CCCCC1C
• InChI: InChI=1S/C8H17N3S/c1-6-4-2-3-5-7(6)10-8(12)11-9/h6-7H,2-5,9H2,1H3,(H2,10,11,12)
• InChIKey: FOHGZWSUKUQQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-methylcyclohexyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2-methylcyclohexyl)thiourea
• Synonyms: N-(2-methylcyclohexyl)hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD03653073
• PubChem SID: 164286489
• PubChem CID: 3745753

CALCULATED PROPERTIES

• Acid pKa: 13.9027
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.6078832
• LogD (pH = 7.4): 1.6173571
• Log P: 1.6174794
• Molar Refractivity: 56.0001 cm^3
• Polarizability: 21.87989 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.374

Product Information

• Purity: 95%