1-cyano-N-phenylmethanethioamide

• ChemBase ID: 138608
• Molecular Formular: C8H6N2S
• Molecular Mass: 162.21164
• Monoisotopic Mass: 162.0251692
• SMILES: c1ccc(cc1)NC(=S)C#N
• Canonical SMILES: N#CC(=S)Nc1ccccc1
• InChI: InChI=1S/C8H6N2S/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,(H,10,11)
• InChIKey: GWWTVLNRPMKCKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyano-N-phenylmethanethioamide
• IUPAC Traditional name: 1-cyano-N-phenylmethanethioamide
• Synonyms: 1-Cyanothioformanilide; N-Phenylcyanothioformamide; N-苯基氰基硫代甲酰胺; 1-氰基硫代甲苯酰胺

Database IDs

• CAS Number: 4955-82-2
• MDL Number: MFCD00012312
• PubChem SID: 24853424; 162232861
• PubChem CID: 2733317

CALCULATED PROPERTIES

• Acid pKa: 5.4504547
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9821273
• LogD (pH = 7.4): 1.0659183
• Log P: 2.2850354
• Molar Refractivity: 49.6861 cm^3
• Polarizability: 18.448023 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: NCCSNHC6H5

DETAILS

Sigma Aldrich - 224243

Packaging
1 g in glass bottle