{[(2R,5Z,14Z,15S)-14-[(carbamothioylamino)imino]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}urea

• ChemBase ID: 188780
• Molecular Formular: C21H32N6OS
• Molecular Mass: 416.58338
• Monoisotopic Mass: 416.23583067
• SMILES: [C@@]12(C(=C/C(=N\NC(=O)N)/CC2)CCC2C1CC[C@]1(C2CC/C/1=N/NC(=S)N)C)C
• Canonical SMILES: NC(=O)N/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC/C/2=N/NC(=S)N)C)C
• InChI: InChI=1S/C21H32N6OS/c1-20-9-7-13(24-26-18(22)28)11-12(20)3-4-14-15-5-6-17(25-27-19(23)29)21(15,2)10-8-16(14)20/h11,14-16H,3-10H2,1-2H3,(H3,22,26,28)(H3,23,27,29)/b24-13-,25-17-/t14?,15?,16?,20-,21-/m0/s1
• InChIKey: VRARBZPXAFLRSH-QTZIOWMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,5Z,14Z,15S)-14-[(carbamothioylamino)imino]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}urea
• IUPAC Traditional name: [(2R,5Z,14Z,15S)-14-[(carbamothioylamino)imino]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]aminourea

Database IDs

• PubChem SID: 164244690
• PubChem CID: 16397187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.9976583
• LogD (pH = 7.4): 2.9981322
• Log P: 2.998154
• Molar Refractivity: 118.7978 cm^3
• Polarizability: 45.763214 Å^3
• Polar Surface Area: 117.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.476792

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds