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

• ChemBase ID: 151279
• Molecular Formular: C8H11N5S2
• Molecular Mass: 241.33644
• Monoisotopic Mass: 241.04558738
• SMILES: c1c(nc(s1)N=C(N)N)CSCCC#N
• Canonical SMILES: N#CCCSCc1csc(n1)N=C(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)
• InChIKey: FSKYYRZENXOYAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(2-cyanoethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)guanidine
• IUPAC Traditional name: 2-(4-{[(2-cyanoethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)guanidine
• Synonyms: 2-[4-(2-Cyanoethylthio)methyl]thiazolyl guanidine; [4-[[(2-Cyanoethyl)thio]methyl]-2-thiazolyl]guanidine; 3-[[[2-[(Diaminomethylene]amino-4-thiazolyl]thio]propionitrile; 2-[4-(2-氰乙基硫代)甲基]噻唑基胍

Database IDs

• CAS Number: 76823-93-3
• EC Number: 403-710-2
• MDL Number: MFCD01249953
• PubChem SID: 24878737; 162245435
• PubChem CID: 5075259

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: Off-White Solid
• Melting Point: 125-127°C; 128-132 °C(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-43
• Safety Statements: 22-24-37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H11N5S2

DETAILS

Sigma Aldrich - 546879

Packaging
25 g in glass bottle

Toronto Research Chemicals - D416372

Famotidine intermediate.

REFERENCES

• Yanagisawa, I., et al.: J. Med. Chem., 30, 1787 (1987)