5-(1-amino-2-methylpropyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 309350
• Molecular Formular: C6H12N4S
• Molecular Mass: 172.25128
• Monoisotopic Mass: 172.0782674
• SMILES: c1(sc(nn1)N)C(N)C(C)C
• Canonical SMILES: NC(c1nnc(s1)N)C(C)C
• InChI: InChI=1S/C6H12N4S/c1-3(2)4(7)5-9-10-6(8)11-5/h3-4H,7H2,1-2H3,(H2,8,10)
• InChIKey: HXROHLJMXPFMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-amino-2-methylpropyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(1-amino-2-methylpropyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(1-amino-2-methylpropyl)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 1243250-16-9
• MDL Number: MFCD17078873

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1461778
• LogD (pH = 7.4): -0.45278463
• Log P: 0.2588103
• Molar Refractivity: 46.8528 cm^3
• Polarizability: 17.302357 Å^3
• Polar Surface Area: 77.82 Å^2