5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 270436
• Molecular Formular: C9H15N3S
• Molecular Mass: 197.3005
• Monoisotopic Mass: 197.0986685
• SMILES: s1c(nnc1CC1CCCCC1)N
• Canonical SMILES: Nc1nnc(s1)CC1CCCCC1
• InChI: InChI=1S/C9H15N3S/c10-9-12-11-8(13-9)6-7-4-2-1-3-5-7/h7H,1-6H2,(H2,10,12)
• InChIKey: QOSURVNXIZBWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD02664067
• PubChem SID: 164326346
• PubChem CID: 3711866

CALCULATED PROPERTIES

• Molar Refractivity: 55.7809 cm^3
• Polarizability: 20.473055 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.034207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0287616
• LogD (pH = 7.4): 2.028784
• Log P: 2.0287843

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 2.693

Product Information

• Purity: 95%