methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine

• ChemBase ID: 31998
• Molecular Formular: C5H9N3S
• Molecular Mass: 143.21006
• Monoisotopic Mass: 143.0517183
• SMILES: n1nc(c(s1)CNC)C
• Canonical SMILES: CNCc1snnc1C
• InChI: InChI=1S/C5H9N3S/c1-4-5(3-6-2)9-8-7-4/h6H,3H2,1-2H3
• InChIKey: QNLGXALTUJAMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• IUPAC Traditional name: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• Synonyms: Methyl-(4-methyl-[1,2,3]thiadiazol-5-ylmethyl)-amine; N-methyl-1-(4-methyl-1,2,3-thiadiazol-5-yl)methanamine

Database IDs

• CAS Number: 1060817-72-2
• MDL Number: MFCD11054019
• PubChem SID: 160995305
• PubChem CID: 25220776

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.213479
• LogD (pH = 7.4): -0.48525643
• Log P: 0.38414186
• Molar Refractivity: 37.9796 cm^3
• Polarizability: 14.252965 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false