{[(2Z)-1,3-thiazolidin-2-ylidene]amino}carbonitrile

• ChemBase ID: 290277
• Molecular Formular: C4H5N3S
• Molecular Mass: 127.1676
• Monoisotopic Mass: 127.02041818
• SMILES: N#C/N=C/1\SCCN1
• Canonical SMILES: N#C/N=C\1/NCCS1
• InChI: InChI=1S/C4H5N3S/c5-3-7-4-6-1-2-8-4/h1-2H2,(H,6,7)
• InChIKey: WTUAWWLVVCGTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2Z)-1,3-thiazolidin-2-ylidene]amino}carbonitrile
• IUPAC Traditional name: (2Z)-1,3-thiazolidin-2-ylideneaminocarbonitrile
• Synonyms: 2-Cyanoimino-1,3-thiazolidine

Database IDs

• CAS Number: 26364-65-8
• PubChem SID: 180675808
• PubChem CID: 3700797

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4635517
• LogD (pH = 7.4): 0.4640458
• Log P: 0.46405208
• Molar Refractivity: 33.4288 cm^3
• Polarizability: 12.203448 Å^3
• Polar Surface Area: 48.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%