5-[(2-methylcyclohexyl)amino]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 230349
• Molecular Formular: C9H15N3S2
• Molecular Mass: 229.3655
• Monoisotopic Mass: 229.0707395
• SMILES: c1(sc(nn1)S)NC1C(C)CCCC1
• Canonical SMILES: CC1CCCCC1Nc1nnc(s1)S
• InChI: InChI=1S/C9H15N3S2/c1-6-4-2-3-5-7(6)10-8-11-12-9(13)14-8/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)
• InChIKey: VPEXGPZGXPUORY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methylcyclohexyl)amino]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[(2-methylcyclohexyl)amino]-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(2-Methyl-cyclohexylamino)-[1,3,4]thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD03653062
• PubChem SID: 164286259
• PubChem CID: 3809750

CALCULATED PROPERTIES

• Acid pKa: 7.393582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.841713
• LogD (pH = 7.4): 2.5589814
• Log P: 2.8470206
• Molar Refractivity: 64.0252 cm^3
• Polarizability: 23.632006 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 3.86

Product Information

• Purity: 95%