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

• ChemBase ID: 312363
• Molecular Formular: C7H8N4S3
• Molecular Mass: 244.36022
• Monoisotopic Mass: 243.99110928
• SMILES: s1c(nnc1N)SCc1nc(sc1)C
• Canonical SMILES: Nc1nnc(s1)SCc1csc(n1)C
• InChI: InChI=1S/C7H8N4S3/c1-4-9-5(2-12-4)3-13-7-11-10-6(8)14-7/h2H,3H2,1H3,(H2,8,10)
• InChIKey: LMRBXUQMWJJWBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-{[(2-methyl-1,3-thiazol-4-yl)methyl]thio}-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 124425-81-6
• MDL Number: MFCD05258089

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1913215
• LogD (pH = 7.4): 1.1925361
• Log P: 1.1925517
• Molar Refractivity: 61.6822 cm^3
• Polarizability: 22.541977 Å^3
• Polar Surface Area: 64.69 Å^2