{[(2S,7S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ylidene]amino}thiourea

• ChemBase ID: 187279
• Molecular Formular: C20H33N3OS
• Molecular Mass: 363.56052
• Monoisotopic Mass: 363.23443369
• SMILES: [C@]12(C3C(C4[C@](CC3)(C(CC4)O)C)CC[C@H]1C/C(=N\NC(=S)N)/CC2)C
• Canonical SMILES: NC(=S)N/N=C\1/CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C20H33N3OS/c1-19-9-7-13(22-23-18(21)25)11-12(19)3-4-14-15-5-6-17(24)20(15,2)10-8-16(14)19/h12,14-17,24H,3-11H2,1-2H3,(H3,21,23,25)/t12-,14?,15?,16?,17?,19-,20-/m0/s1
• InChIKey: YSALUCJHTGLMGQ-BLYQWKKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2S,7S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ylidene]amino}thiourea
• IUPAC Traditional name: [(2S,7S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ylidene]aminothiourea

Database IDs

• PubChem SID: 164243189
• PubChem CID: 16396782

CALCULATED PROPERTIES

• Acid pKa: 11.733917
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.3902946
• LogD (pH = 7.4): 3.3907862
• Log P: 3.3907938
• Molar Refractivity: 105.1937 cm^3
• Polarizability: 41.712105 Å^3
• Polar Surface Area: 70.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds