3-(morpholin-4-yl)-3-sulfanylidenepropanethioamide

• ChemBase ID: 248111
• Molecular Formular: C7H12N2OS2
• Molecular Mass: 204.31298
• Monoisotopic Mass: 204.03910501
• SMILES: C(=S)(CC(=S)N)N1CCOCC1
• Canonical SMILES: S=C(N1CCOCC1)CC(=S)N
• InChI: InChI=1S/C7H12N2OS2/c8-6(11)5-7(12)9-1-3-10-4-2-9/h1-5H2,(H2,8,11)
• InChIKey: VNYSUABJOJVYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)-3-sulfanylidenepropanethioamide
• IUPAC Traditional name: 3-(morpholin-4-yl)-3-sulfanylidenepropanethioamide
• Synonyms: 3-morpholin-4-yl-3-thioxopropanethioamide

Database IDs

• MDL Number: MFCD06655513
• PubChem SID: 164304021
• PubChem CID: 4962076

CALCULATED PROPERTIES

• Acid pKa: 12.197254
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.06349639
• LogD (pH = 7.4): 0.06350141
• Log P: 0.06358835
• Molar Refractivity: 57.4819 cm^3
• Polarizability: 22.725883 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.362

Product Information

• Purity: 95%