5-(hex-1-yn-1-yl)-N-[(methylcarbamothioyl)amino]furan-2-carboxamide

• ChemBase ID: 4657
• Molecular Formular: C13H17N3O2S
• Molecular Mass: 279.35798
• Monoisotopic Mass: 279.1041478
• SMILES: c1(C(=O)NNC(=S)NC)ccc(C#CCCCC)o1
• Canonical SMILES: CCCCC#Cc1ccc(o1)C(=O)NNC(=S)NC
• InChI: InChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16-13(19)14-2/h8-9H,3-5H2,1-2H3,(H,15,17)(H2,14,16,19)
• InChIKey: CUKZXTKQBXLMDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hex-1-yn-1-yl)-N-[(methylcarbamothioyl)amino]furan-2-carboxamide
• IUPAC Traditional name: 5-(hex-1-yn-1-yl)-N-[(methylcarbamothioyl)amino]furan-2-carboxamide
• Synonyms: 2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide

Database IDs

• PubChem SID: 160968089; 99443475
• PubChem CID: 2823014

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.80226
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.3156557
• LogD (pH = 7.4): 2.3156407
• Log P: 2.315656
• Molar Refractivity: 76.3111 cm^3
• Polarizability: 29.381899 Å^3
• Polar Surface Area: 66.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.68
• LOG S: -4.07
• Solubility (Water): 2.37e-02 g/l

DETAILS

DrugBank - DB07004

Drug information: experimental