3-{[(3E)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}-1-(oxolan-2-ylmethyl)thiourea

• ChemBase ID: 252500
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: C\1(=N\NC(=S)NCC2OCCC2)/C(=O)Nc2c1cccc2
• Canonical SMILES: S=C(N/N=C\1/C(=O)Nc2c1cccc2)NCC1CCCO1
• InChI: InChI=1S/C14H16N4O2S/c19-13-12(10-5-1-2-6-11(10)16-13)17-18-14(21)15-8-9-4-3-7-20-9/h1-2,5-6,9H,3-4,7-8H2,(H2,15,18,21)(H,16,17,19)
• InChIKey: GFFUMQHNKIWPQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3E)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}-1-(oxolan-2-ylmethyl)thiourea
• IUPAC Traditional name: 3-{[(3E)-2-oxo-1H-indol-3-ylidene]amino}-1-(oxolan-2-ylmethyl)thiourea
• Synonyms: (3E)-1H-indole-2,3-dione 3-[N-(tetrahydrofuran-2-ylmethyl)thiosemicarbazone]

Database IDs

• MDL Number: MFCD03480276
• PubChem SID: 164308410
• PubChem CID: 6052520

CALCULATED PROPERTIES

• Log P: 1.5733448
• Molar Refractivity: 85.217 cm^3
• Polarizability: 31.922497 Å^3
• Polar Surface Area: 74.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.906977
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.573328
• LogD (pH = 7.4): 1.5720665

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.172

Product Information

• Purity: 95%