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

• ChemBase ID: 254100
• Molecular Formular: C7H9N5S2
• Molecular Mass: 227.30986
• Monoisotopic Mass: 227.02993731
• SMILES: c1(c2sc(nn2)NC)c(nc(s1)N)C
• Canonical SMILES: CNc1nnc(s1)c1sc(nc1C)N
• InChI: InChI=1S/C7H9N5S2/c1-3-4(13-6(8)10-3)5-11-12-7(9-2)14-5/h1-2H3,(H2,8,10)(H,9,12)
• InChIKey: JDULURADVAJATN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 637326-90-0
• MDL Number: MFCD04444704
• PubChem SID: 164310010
• PubChem CID: 3340009

CALCULATED PROPERTIES

• Acid pKa: 14.452802
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5676459
• LogD (pH = 7.4): 0.5722246
• Log P: 0.5722834
• Molar Refractivity: 69.9156 cm^3
• Polarizability: 21.279072 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.8

Product Information

• Purity: 95%