N-(carbamothioylamino)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 248623
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 253.27764
• Monoisotopic Mass: 253.05211223
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)NNC(=S)N
• Canonical SMILES: NC(=S)NNC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H11N3O3S/c11-10(17)13-12-9(14)6-1-2-7-8(5-6)16-4-3-15-7/h1-2,5H,3-4H2,(H,12,14)(H3,11,13,17)
• InChIKey: KUXIXAKIPFIVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamothioylamino)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-(carbamothioylamino)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-(carbamothioylamino)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

Database IDs

• MDL Number: MFCD21493903
• PubChem SID: 164304533
• PubChem CID: 65214201

CALCULATED PROPERTIES

• Acid pKa: 13.384006
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.30389333
• LogD (pH = 7.4): 0.30389327
• Log P: 0.30389333
• Molar Refractivity: 65.6273 cm^3
• Polarizability: 25.062696 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.246

Product Information

• Purity: 95%