{[(8E)-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: 184213
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: C12=C(N3C(C/C/1=N\NC(=S)N)c1c(CC3)cccc1)CCCC2=O
• Canonical SMILES: NC(=S)N/N=C/1\CC2N(C3=C1C(=O)CCC3)CCc1c2cccc1
• InChI: InChI=1S/C18H20N4OS/c19-18(24)21-20-13-10-15-12-5-2-1-4-11(12)8-9-22(15)14-6-3-7-16(23)17(13)14/h1-2,4-5,15H,3,6-10H2,(H3,19,21,24)/b20-13+
• InChIKey: MWNZFSXOZBMGGW-DEDYPNTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(8E)-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)-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: 164240123
• PubChem CID: 9638737

CALCULATED PROPERTIES

• Acid pKa: 11.654288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2439954
• LogD (pH = 7.4): 2.4922926
• Log P: 2.496586
• Molar Refractivity: 100.0625 cm^3
• Polarizability: 37.565464 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