{[(3E)-6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraen-3-ylidene]amino}thiourea

• ChemBase ID: 60728
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: N12C(=O)/C(=N/NC(=S)N)/c3c1c(C(=CC2(C)C)C)cc(c3)CC
• Canonical SMILES: CCc1cc2/C(=N\NC(=S)N)/C(=O)N3c2c(c1)C(=CC3(C)C)C
• InChI: InChI=1S/C17H20N4OS/c1-5-10-6-11-9(2)8-17(3,4)21-14(11)12(7-10)13(15(21)22)19-20-16(18)23/h6-8H,5H2,1-4H3,(H3,18,20,23)/b19-13+
• InChIKey: RVNKWJJYDMZLDM-CPNJWEJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3E)-6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraen-3-ylidene]amino}thiourea
• IUPAC Traditional name: [(3E)-6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraen-3-ylidene]aminothiourea
• Synonyms: (1E)-8-Ethyl-4,4,6-trimethyl-4H-pyrrolo[3,2,1-ij]-quinoline-1,2-dione 1-thiosemicarbazone

Database IDs

• MDL Number: MFCD09501468
• PubChem SID: 162026469
• PubChem CID: 7340085

CALCULATED PROPERTIES

• Acid pKa: 11.489193
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1108212
• LogD (pH = 7.4): 3.1108124
• Log P: 3.110825
• Molar Refractivity: 97.0359 cm^3
• Polarizability: 36.497265 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false