5-(dimethylamino)-3H-1,2,4-dithiazole-3-thione

• ChemBase ID: 295620
• Molecular Formular: C4H6N2S3
• Molecular Mass: 178.29884
• Monoisotopic Mass: 177.9693112
• SMILES: CN(C)c1nc(=S)ss1
• Canonical SMILES: CN(c1ssc(=S)n1)C
• InChI: InChI=1S/C4H6N2S3/c1-6(2)3-5-4(7)9-8-3/h1-2H3
• InChIKey: IDRNGWAVAQNFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-3H-1,2,4-dithiazole-3-thione
• IUPAC Traditional name: 5-(dimethylamino)-1,2,4-dithiazole-3-thione
• Synonyms: 3-Dimethylamino-1,2,4-dithiazole-5-thione; 3-二甲基氨基-1,2,4-二噻唑-5-硫酮

Database IDs

• CAS Number: 29220-04-0
• MDL Number: MFCD00052567
• PubChem SID: 180681151
• PubChem CID: 2747561

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1241603
• LogD (pH = 7.4): 2.1241603
• Log P: 2.1241603
• Molar Refractivity: 48.8116 cm^3
• Polarizability: 18.909626 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-177°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%