5-amino-3H-1,2,4-dithiazole-3-thione

• ChemBase ID: 90055
• Molecular Formular: C2H2N2S3
• Molecular Mass: 150.24568
• Monoisotopic Mass: 149.93801107
• SMILES: n1c(ssc1=S)N
• Canonical SMILES: Nc1ssc(=S)n1
• InChI: InChI=1S/C2H2N2S3/c3-1-4-2(5)7-6-1/h(H2,3,4,5)
• InChIKey: YWZHEXZIISFIDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3H-1,2,4-dithiazole-3-thione
• IUPAC Traditional name: 5-amino-1,2,4-dithiazole-3-thione
• Synonyms: 3-Amino-1,2,4-dithiazole-5-thione 98%

Database IDs

• CAS Number: 6846-35-1
• MDL Number: MFCD00051660
• PubChem SID: 162076910
• PubChem CID: 2735329

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5845747
• LogD (pH = 7.4): 1.5845747
• Log P: 1.5845747
• Molar Refractivity: 38.7423 cm^3
• Polarizability: 15.229018 Å^3
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-203°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold