N-(2-aminoethyl)-5-methyl-1,3,4-thiadiazol-2-amine

• ChemBase ID: 25209
• Molecular Formular: C5H10N4S
• Molecular Mass: 158.2247
• Monoisotopic Mass: 158.06261734
• SMILES: s1c(nnc1C)NCCN
• Canonical SMILES: Cc1nnc(s1)NCCN
• InChI: InChI=1S/C5H10N4S/c1-4-8-9-5(10-4)7-3-2-6/h2-3,6H2,1H3,(H,7,9)
• InChIKey: OQOZKSBXZRPLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-5-methyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: N-(2-aminoethyl)-5-methyl-1,3,4-thiadiazol-2-amine
• Synonyms: N-(2-Aminoethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)amine

Database IDs

• MDL Number: MFCD09971904
• PubChem SID: 160988516
• PubChem CID: 28307453

CALCULATED PROPERTIES

• Acid pKa: 14.094443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7671375
• LogD (pH = 7.4): -2.9238455
• Log P: -0.76859903
• Molar Refractivity: 43.4468 cm^3
• Polarizability: 15.396669 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false