2H-chromene-3-carbothioamide

• ChemBase ID: 80751
• Molecular Formular: C10H9NOS
• Molecular Mass: 191.24956
• Monoisotopic Mass: 191.04048491
• SMILES: O1CC(=Cc2ccccc12)C(=S)N
• Canonical SMILES: NC(=S)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C10H9NOS/c11-10(13)8-5-7-3-1-2-4-9(7)12-6-8/h1-5H,6H2,(H2,11,13)
• InChIKey: KANWCAMIRWAFHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-chromene-3-carbothioamide
• IUPAC Traditional name: 2H-chromene-3-carbothioamide
• Synonyms: 2H-chromene-3-carbothioamide; 2H-Chromene-3-carbothioamide; 2H-Chromene-3-carbothioic acid amide; 3-Carbamothioyl-2H-1-benzopyran; 2H-1-Benzopyran-3-thiocarboxamide

Database IDs

• CAS Number: 423768-57-4
• MDL Number: MFCD03086175
• PubChem SID: 162067871
• PubChem CID: 2776559

CALCULATED PROPERTIES

• Acid pKa: 12.367794
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6946974
• LogD (pH = 7.4): 1.6947016
• Log P: 1.6946983
• Molar Refractivity: 57.2067 cm^3
• Polarizability: 22.064362 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%