methyl 3-{[(2-{[diamino(13C)methylidene]amino}(2,4-13C2)-1,3-thiazol-4-yl)methyl]sulfanyl}propanecarboximidate

• ChemBase ID: 173537
• Molecular Formular: C9H15N5OS2
• Molecular Mass: 276.35626451
• Monoisotopic Mass: 276.08186664
• SMILES: [13c]1(CSCCC(=N)OC)n[13c](N=[13C](N)N)sc1
• Canonical SMILES: COC(=N)CCSC[13c]1cs[13c](n1)N=[13C](N)N
• InChI: InChI=1S/C9H15N5OS2/c1-15-7(10)2-3-16-4-6-5-17-9(13-6)14-8(11)12/h5,10H,2-4H2,1H3,(H4,11,12,13,14)/i6+1,8+1,9+1
• InChIKey: ZTEHTGMWGUKFNE-LGJOFTTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(2-{[diamino(^1^3C)methylidene]amino}(2,4-^1^3C₂)-1,3-thiazol-4-yl)methyl]sulfanyl}propanecarboximidate
• IUPAC Traditional name: methyl 3-{[(2-{[diamino(^1^3C)methylidene]amino}(2,4-^1^3C₂)-1,3-thiazol-4-yl)methyl]sulfanyl}propanecarboximidate
• Synonyms: Methyl 3-[[[2-[(Diaminomethylene-13C]amino-4-[1,4-13C2-thiazolyl]methyl]-thio]propionimidate

Database IDs

• PubChem SID: 164229447
• PubChem CID: 45039806

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4687077
• LogD (pH = 7.4): -0.5601287
• Log P: 0.4036193
• Molar Refractivity: 82.229 cm^3
• Polarizability: 26.711596 Å^3
• Polar Surface Area: 110.37 Å^2
• Rotatable Bonds: 7
• 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)