5-(dimethylamino)-2,3-dihydro-1,3,4-thiadiazole-2-thione

• ChemBase ID: 272418
• Molecular Formular: C4H7N3S2
• Molecular Mass: 161.24848
• Monoisotopic Mass: 161.00813924
• SMILES: c1(sc(=S)[nH]n1)N(C)C
• Canonical SMILES: CN(c1n[nH]c(=S)s1)C
• InChI: InChI=1S/C4H7N3S2/c1-7(2)3-5-6-4(8)9-3/h1-2H3,(H,6,8)
• InChIKey: PKNMLXOFZGQTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-2,3-dihydro-1,3,4-thiadiazole-2-thione
• IUPAC Traditional name: 5-(dimethylamino)-3H-1,3,4-thiadiazole-2-thione
• Synonyms: 5-(dimethylamino)-2,3-dihydro-1,3,4-thiadiazole-2-thione

Database IDs

• MDL Number: MFCD16103265
• PubChem SID: 164328328
• PubChem CID: 3047404

CALCULATED PROPERTIES

• Acid pKa: 7.2542367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3963205
• LogD (pH = 7.4): 1.0876985
• Log P: 1.4038073
• Molar Refractivity: 44.5181 cm^3
• Polarizability: 16.920855 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 0.216

Product Information

• Purity: 95%