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

• ChemBase ID: 286057
• Molecular Formular: C6H11N3S
• Molecular Mass: 157.23664
• Monoisotopic Mass: 157.06736837
• SMILES: n1c(sc(n1)CN)C(C)C
• Canonical SMILES: NCc1nnc(s1)C(C)C
• InChI: InChI=1S/C6H11N3S/c1-4(2)6-9-8-5(3-7)10-6/h4H,3,7H2,1-2H3
• InChIKey: ZUFYJWWGQTVKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11844885
• PubChem SID: 180671588
• PubChem CID: 64985314

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%; 98%