{2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfinimidamide hydrochloride

• ChemBase ID: 144644
• Molecular Formular: C5H11ClN6S2
• Molecular Mass: 254.76404
• Monoisotopic Mass: 254.01751406
• SMILES: c1c(nc(s1)N=C(N)N)CS(=N)N.Cl
• Canonical SMILES: NS(=N)Cc1csc(n1)N=C(N)N.Cl
• InChI: InChI=1S/C5H10N6S2.ClH/c6-4(7)11-5-10-3(1-12-5)2-13(8)9;/h1H,2H2,(H3,8,9)(H4,6,7,10,11);1H
• InChIKey: VMTBAWMHJSRIIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfinimidamide hydrochloride
• IUPAC Traditional name: {2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfinimidamide hydrochloride
• Synonyms: S-[(2-Guanidino-4-thiazoyl)methyl] isothiourea hydrochloride; S-[(2-胍基-4-噻唑)甲基]异硫脲 盐酸盐

Database IDs

• CAS Number: 352530-51-9
• MDL Number: MFCD06661905
• PubChem SID: 24878451; 162238856
• PubChem CID: 16217034

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.7948924
• LogD (pH = 7.4): -1.1772565
• Log P: -0.2788
• Molar Refractivity: 54.1477 cm^3
• Polarizability: 20.670837 Å^3
• Polar Surface Area: 127.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-181 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C5H10N6S2 · HCl

DETAILS

Sigma Aldrich - 540269

Packaging
5, 25 g in glass bottle