5-(butan-2-yl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 16707
• Molecular Formular: C6H11N3S
• Molecular Mass: 157.23664
• Monoisotopic Mass: 157.06736837
• SMILES: c1(C(CC)C)sc(nn1)N
• Canonical SMILES: CC(c1nnc(s1)N)CC
• InChI: InChI=1S/C6H11N3S/c1-3-4(2)5-8-9-6(7)10-5/h4H,3H2,1-2H3,(H2,7,9)
• InChIKey: ITHBEZPPWOVHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(butan-2-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(sec-butyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-sec-butyl-1,3,4-thiadiazol-2-amine; 5-sec-Butyl-[1,3,4]thiadiazol-2-ylamine

Database IDs

• CAS Number: 62492-20-0
• MDL Number: MFCD00818398
• PubChem SID: 160980014
• PubChem CID: 3455942

CALCULATED PROPERTIES

• Acid pKa: 14.997621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4147518
• LogD (pH = 7.4): 1.4147712
• Log P: 1.4147714
• Molar Refractivity: 43.806 cm^3
• Polarizability: 15.694519 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false