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

• ChemBase ID: 308450
• Molecular Formular: C6H11N3S
• Molecular Mass: 157.23664
• Monoisotopic Mass: 157.06736837
• SMILES: c1(c(snn1)CN)C(C)C
• Canonical SMILES: NCc1snnc1C(C)C
• InChI: InChI=1S/C6H11N3S/c1-4(2)6-5(3-7)10-9-8-6/h4H,3,7H2,1-2H3
• InChIKey: IDQSJMPKMIGWHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1048922-63-9
• MDL Number: MFCD11053218

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0432079
• LogD (pH = 7.4): 0.64218205
• Log P: 1.1950836
• Molar Refractivity: 42.4064 cm^3
• Polarizability: 16.08377 Å^3
• Polar Surface Area: 51.8 Å^2