3-amino-1-(2,3-dimethylcyclohexyl)thiourea

• ChemBase ID: 234143
• Molecular Formular: C9H19N3S
• Molecular Mass: 201.33226
• Monoisotopic Mass: 201.12996862
• SMILES: C(=S)(NC1C(C(CCC1)C)C)NN
• Canonical SMILES: CC1C(CCCC1C)NC(=S)NN
• InChI: InChI=1S/C9H19N3S/c1-6-4-3-5-8(7(6)2)11-9(13)12-10/h6-8H,3-5,10H2,1-2H3,(H2,11,12,13)
• InChIKey: CWRNCGLPEHAFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04629621
• PubChem SID: 164290053
• PubChem CID: 3407485

CALCULATED PROPERTIES

• Acid pKa: 13.902453
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.8949023
• LogD (pH = 7.4): 1.9043763
• Log P: 1.9044986
• Molar Refractivity: 60.5487 cm^3
• Polarizability: 23.724699 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.893

Product Information

• Purity: 95%