5-[(prop-2-en-1-yl)amino]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 235347
• Molecular Formular: C5H7N3S2
• Molecular Mass: 173.25918
• Monoisotopic Mass: 173.00813924
• SMILES: s1c(nnc1NCC=C)S
• Canonical SMILES: Sc1nnc(s1)NCC=C
• InChI: InChI=1S/C5H7N3S2/c1-2-3-6-4-7-8-5(9)10-4/h2H,1,3H2,(H,6,7)(H,8,9)
• InChIKey: LJMZTBZTHWQFST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(prop-2-en-1-yl)amino]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-(prop-2-en-1-ylamino)-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(allylamino)-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD00992519
• PubChem SID: 164291257
• PubChem CID: 1627090

CALCULATED PROPERTIES

• Acid pKa: 7.0135984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4014136
• LogD (pH = 7.4): 0.91608757
• Log P: 1.4140271
• Molar Refractivity: 47.7021 cm^3
• Polarizability: 16.774185 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.084

Product Information

• Purity: 95%