{[(8E)-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]amino}thiourea

• ChemBase ID: 185198
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: C12=C(N3C(C/C/1=N\NC(=S)N)c1c(CC3)cccc1)CC(CC2=O)(C)C
• Canonical SMILES: NC(=S)N/N=C/1\CC2N(C3=C1C(=O)CC(C3)(C)C)CCc1c2cccc1
• InChI: InChI=1S/C20H24N4OS/c1-20(2)10-16-18(17(25)11-20)14(22-23-19(21)26)9-15-13-6-4-3-5-12(13)7-8-24(15)16/h3-6,15H,7-11H2,1-2H3,(H3,21,23,26)/b22-14+
• InChIKey: LYUHTCXXPZHRBX-HYARGMPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(8E)-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]amino}thiourea
• IUPAC Traditional name: [(8E)-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]aminothiourea

Database IDs

• PubChem SID: 164241108
• PubChem CID: 9634748

CALCULATED PROPERTIES

• Acid pKa: 11.654281
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6428785
• LogD (pH = 7.4): 3.0741394
• Log P: 3.0836523
• Molar Refractivity: 109.0862 cm^3
• Polarizability: 41.251316 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds