5-{[(pentamethylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 76509
• Molecular Formular: C14H19N3S2
• Molecular Mass: 293.45076
• Monoisotopic Mass: 293.10203962
• SMILES: s1c(nnc1SCc1c(c(c(c(c1C)C)C)C)C)N
• Canonical SMILES: Nc1nnc(s1)SCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C14H19N3S2/c1-7-8(2)10(4)12(11(5)9(7)3)6-18-14-17-16-13(15)19-14/h6H2,1-5H3,(H2,15,16)
• InChIKey: WJFVAXOOPCPTPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(pentamethylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{[(pentamethylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 2-Amino-5-(pentamethylbenzylthio)1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD03414426
• PubChem SID: 162041413
• PubChem CID: 5214453

CALCULATED PROPERTIES

• Acid pKa: 14.472848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1038833
• LogD (pH = 7.4): 5.103885
• Log P: 5.103885
• Molar Refractivity: 87.6629 cm^3
• Polarizability: 31.705666 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant