[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]methanamine hydrochloride

• ChemBase ID: 236389
• Molecular Formular: C6H12ClN3S
• Molecular Mass: 193.69758
• Monoisotopic Mass: 193.04404608
• SMILES: n1c(sc(n1)CN)C(C)C.Cl
• Canonical SMILES: NCc1nnc(s1)C(C)C.Cl
• InChI: InChI=1S/C6H11N3S.ClH/c1-4(2)6-9-8-5(3-7)10-6;/h4H,3,7H2,1-2H3;1H
• InChIKey: LFLGJNAEQKRWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]methanamine hydrochloride
• IUPAC Traditional name: (5-isopropyl-1,3,4-thiadiazol-2-yl)methanamine hydrochloride
• Synonyms: [5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD11841159
• PubChem SID: 164292299
• PubChem CID: 71755699

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.664622
• LogD (pH = 7.4): -0.04738549
• Log P: 0.31381366
• Molar Refractivity: 42.8317 cm^3
• Polarizability: 16.073214 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.225

Product Information

• Purity: 95%