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

• ChemBase ID: 60731
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: N12C(=O)/C(=N/NC(=S)N)/c3c1c(C(CC2(C)C)C)cc(c3)OC
• Canonical SMILES: COc1cc2C(C)CC(N3c2c(c1)/C(=N\NC(=S)N)/C3=O)(C)C
• InChI: InChI=1S/C16H20N4O2S/c1-8-7-16(2,3)20-13-10(8)5-9(22-4)6-11(13)12(14(20)21)18-19-15(17)23/h5-6,8H,7H2,1-4H3,(H3,17,19,23)/b18-12+
• InChIKey: UZQSPQIMLUJTNE-LDADJPATSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03675612
• PubChem SID: 162026472
• PubChem CID: 9629242

CALCULATED PROPERTIES

• Acid pKa: 11.488874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1060987
• LogD (pH = 7.4): 2.1060896
• Log P: 2.1061025
• Molar Refractivity: 93.1609 cm^3
• Polarizability: 35.578506 Å^3
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false