5-(4-chlorophenyl)-N-(prop-2-en-1-yl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 37107
• Molecular Formular: C11H10ClN3S
• Molecular Mass: 251.7352
• Monoisotopic Mass: 251.02839602
• SMILES: n1c(sc(n1)c1ccc(cc1)Cl)NCC=C
• Canonical SMILES: C=CCNc1nnc(s1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H10ClN3S/c1-2-7-13-11-15-14-10(16-11)8-3-5-9(12)6-4-8/h2-6H,1,7H2,(H,13,15)
• InChIKey: LXNAJPGTRUYFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-N-(prop-2-en-1-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-chlorophenyl)-N-(prop-2-en-1-yl)-1,3,4-thiadiazol-2-amine
• Synonyms: N-Allyl-5-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD03010802
• PubChem SID: 161000414
• PubChem CID: 1601894

CALCULATED PROPERTIES

• Acid pKa: 13.664921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2653792
• LogD (pH = 7.4): 3.2653844
• Log P: 3.2653847
• Molar Refractivity: 80.1254 cm^3
• Polarizability: 25.804142 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false