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

• ChemBase ID: 60729
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: N12C(=O)/C(=N/NC(=S)N)/c3c1c(C(=CC2(C)C)C)cc(c3)C
• Canonical SMILES: NC(=S)N/N=C\1/C(=O)N2c3c1cc(C)cc3C(=CC2(C)C)C
• InChI: InChI=1S/C16H18N4OS/c1-8-5-10-9(2)7-16(3,4)20-13(10)11(6-8)12(14(20)21)18-19-15(17)22/h5-7H,1-4H3,(H3,17,19,22)/b18-12+
• InChIKey: MONSYBFITAJFFQ-LDADJPATSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03669939
• PubChem SID: 162026470
• PubChem CID: 5586713

CALCULATED PROPERTIES

• Acid pKa: 11.489196
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6662526
• LogD (pH = 7.4): 2.6662438
• Log P: 2.6662564
• Molar Refractivity: 92.4349 cm^3
• Polarizability: 34.655285 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false