{[(2S,7S,14Z,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-4-en-14-ylidene]amino}thiourea

• ChemBase ID: 185125
• Molecular Formular: C20H31N3S
• Molecular Mass: 345.54524
• Monoisotopic Mass: 345.22386901
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CC=CC4)C)CC2)CC/C/1=N/NC(=S)N)C
• Canonical SMILES: NC(=S)N/N=C\1/CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CC=CC2
• InChI: InChI=1S/C20H31N3S/c1-19-11-4-3-5-13(19)6-7-14-15-8-9-17(22-23-18(21)24)20(15,2)12-10-16(14)19/h3-4,13-16H,5-12H2,1-2H3,(H3,21,23,24)/b22-17-/t13-,14?,15?,16?,19+,20+/m1/s1
• InChIKey: RSUWOSICFQPDCA-GVFWBMSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2S,7S,14Z,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-en-14-ylidene]amino}thiourea
• IUPAC Traditional name: [(2S,7S,14Z,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-en-14-ylidene]aminothiourea

Database IDs

• PubChem SID: 164241035
• PubChem CID: 16396186

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 4.771171
• LogD (pH = 7.4): 4.7716103
• Log P: 4.7716174
• Molar Refractivity: 104.8466 cm^3
• Polarizability: 40.872894 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.722948
• H Acceptors: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds