2-(4-{[(2-cyanoethyl)sulfanyl]methyl}(2,4-13C2)-1,3-thiazol-2-yl)(13C)guanidine

• ChemBase ID: 166825
• Molecular Formular: C8H11N5S2
• Molecular Mass: 244.31440451
• Monoisotopic Mass: 244.05565189
• SMILES: s1c[13c](n[13c]1N=[13C](N)N)CSCCC#N
• Canonical SMILES: N#CCCSC[13c]1cs[13c](n1)N=[13C](N)N
• InChI: InChI=1S/C8H11N5S2/c9-2-1-3-14-4-6-5-15-8(12-6)13-7(10)11/h5H,1,3-4H2,(H4,10,11,12,13)/i6+1,7+1,8+1
• InChIKey: FSKYYRZENXOYAP-TTXLGWKISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(2-cyanoethyl)sulfanyl]methyl}(2,4-^1^3C₂)-1,3-thiazol-2-yl)(^1^3C)guanidine
• IUPAC Traditional name: 2-(4-{[(2-cyanoethyl)sulfanyl]methyl}(2,4-^1^3C₂)-1,3-thiazol-2-yl)(^1^3C)guanidine
• Synonyms: [4-[[(2-Cyanoethyl)thio]methyl]-2-thiazolyl]guanidine-13C3; 3-[[[2-[(Diaminomethylene]amino-4-thiazolyl]thio]propionitrile-13C3

Database IDs

• CAS Number: 1185040-73-6
• PubChem SID: 162260958
• PubChem CID: 45038936

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1977842
• LogD (pH = 7.4): -0.6450818
• Log P: 0.33607924
• Molar Refractivity: 63.6983 cm^3
• Polarizability: 23.287182 Å^3
• Polar Surface Area: 101.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Methanol
• Apperance: White Solid

REFERENCES

• Takeda, M., et al.: Arzneimittel-Forsch., 32, 734 (1982)
• Miwa, M., et al.: J. Clin. Pharmacol. Ther. Toxicol., 22, 214 (1984)