{[(1S,2S,15S)-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadeca-11,13-dien-5-ylidene]amino}thiourea

• ChemBase ID: 201944
• Molecular Formular: C24H31N3O2S
• Molecular Mass: 425.58684
• Monoisotopic Mass: 425.21369825
• SMILES: [C@@]12(C(=CC=C1C1=CC(=O)OC1)C1[C@@H]([C@@]3(C(CC(=NNC(=S)N)CC3)CC1)C)CC2)C
• Canonical SMILES: NC(=S)NN=C1CC[C@]2(C(C1)CCC1[C@@H]2CC[C@]2(C1=CC=C2C1=CC(=O)OC1)C)C
• InChI: InChI=1S/C24H31N3O2S/c1-23-9-7-16(26-27-22(25)30)12-15(23)3-4-17-19-6-5-18(14-11-21(28)29-13-14)24(19,2)10-8-20(17)23/h5-6,11,15,17,20H,3-4,7-10,12-13H2,1-2H3,(H3,25,27,30)/t15?,17?,20-,23-,24+/m0/s1
• InChIKey: SERMPXSEVYHFRL-QOZUSGQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1S,2S,15S)-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-11,13-dien-5-ylidene]amino}thiourea
• IUPAC Traditional name: [(1S,2S,15S)-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-11,13-dien-5-ylidene]aminothiourea

Database IDs

• PubChem SID: 164257854
• PubChem CID: 71753176

CALCULATED PROPERTIES

• Acid pKa: 7.234022
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5161197
• LogD (pH = 7.4): 3.1334028
• Log P: 3.5245786
• Molar Refractivity: 124.452 cm^3
• Polarizability: 47.77035 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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