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

• ChemBase ID: 60730
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: C\1(=N\NC(=S)N)/C(=O)N2c3c1c(c(cc3C(=CC2(C)C)C)C)C
• Canonical SMILES: NC(=S)N/N=C\1/C(=O)N2c3c1c(C)c(C)cc3C(=CC2(C)C)C
• InChI: InChI=1S/C17H20N4OS/c1-8-6-11-9(2)7-17(4,5)21-14(11)12(10(8)3)13(15(21)22)19-20-16(18)23/h6-7H,1-5H3,(H3,18,20,23)/b19-13+
• InChIKey: NRXJILHUNQSVII-CPNJWEJPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03669674
• PubChem SID: 162026471
• PubChem CID: 5400722

CALCULATED PROPERTIES

• Acid pKa: 11.488624
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.179674
• LogD (pH = 7.4): 3.179665
• Log P: 3.179678
• Molar Refractivity: 97.4761 cm^3
• Polarizability: 36.42064 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