5-[(2-amino-1,3-thiazol-4-yl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine

• ChemBase ID: 113716
• Molecular Formular: C7H9N5S2
• Molecular Mass: 227.30986
• Monoisotopic Mass: 227.02993731
• SMILES: s1c(nnc1NC)Cc1nc(sc1)N
• Canonical SMILES: CNc1nnc(s1)Cc1csc(n1)N
• InChI: InChI=1S/C7H9N5S2/c1-9-7-12-11-5(14-7)2-4-3-13-6(8)10-4/h3H,2H2,1H3,(H2,8,10)(H,9,12)
• InChIKey: CBUXSKTVGZWMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-amino-1,3-thiazol-4-yl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(2-amino-1,3-thiazol-4-yl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(2-amino-1,3-thiazol-4-yl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 690642-84-3
• MDL Number: MFCD05841195
• PubChem SID: 162098047
• PubChem CID: 1383638

CALCULATED PROPERTIES

• Acid pKa: 14.72021
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.70649415
• LogD (pH = 7.4): 0.76193404
• Log P: 0.76269174
• Molar Refractivity: 59.229 cm^3
• Polarizability: 20.62467 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.668
• Hydrophobicity(logP): 0.384

Product Information

• Purity: 95%; 95+%