{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}methanimidamide

• ChemBase ID: 169798
• Molecular Formular: C6H10N6S2
• Molecular Mass: 230.3138
• Monoisotopic Mass: 230.04083635
• SMILES: c1(scc(n1)CSC(=N)N)NC(=N)N
• Canonical SMILES: NC(=N)SCc1csc(n1)NC(=N)N
• InChI: InChI=1S/C6H10N6S2/c7-4(8)12-6-11-3(2-14-6)1-13-5(9)10/h2H,1H2,(H3,9,10)(H4,7,8,11,12)
• InChIKey: QUBHCMPAOWIZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}methanimidamide
• IUPAC Traditional name: [(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanylmethanimidamide
• Synonyms: Carbamimidothioic Acid [2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl Ester Dihydrochloride; (S)-(2-Guanidino-4-thiazolyl)methylisothiourea Dihydrochloride

Database IDs

• CAS Number: 88046-01-9
• PubChem SID: 162263930
• PubChem CID: 1872420

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -4.373791
• LogD (pH = 7.4): -2.8557673
• Log P: 0.2251074
• Molar Refractivity: 80.0328 cm^3
• Polarizability: 21.672995 Å^3
• Polar Surface Area: 124.66 Å^2
• Rotatable Bonds: 4

DETAILS

Toronto Research Chemicals - G835800

Famotidine intermediate.