1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C26H32N2O2S — CID 174830136

IUPAC1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.S=c1[nH]c2ccccc2[nH]1
InChIInChI=1S/C19H26O2.C7H6N2S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;10-7-8-5-3-1-2-4-6(5)9-7/h11,14-16H,3-10H2,1-2H3;1-4H,(H2,8,9,10)/t14-,15-,16-,18-,19-;/m0./s1
InChIKeyNEXZTTVEBPFKLN-HGBARDOKSA-N
MW436.62 g/mol
LogP6.31
Rot. Bonds

About 1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 174830136) has the molecular formula C26H32N2O2S and a molecular weight of 436.62 g/mol. Its IUPAC name is 1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID174830136
Molecular FormulaC26H32N2O2S
Molecular Weight436.62 g/mol
Exact Mass436.22
IUPAC Name1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.S=c1[nH]c2ccccc2[nH]1
InChIInChI=1S/C19H26O2.C7H6N2S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;10-7-8-5-3-1-2-4-6(5)9-7/h11,14-16H,3-10H2,1-2H3;1-4H,(H2,8,9,10)/t14-,15-,16-,18-,19-;/m0./s1
InChIKeyNEXZTTVEBPFKLN-HGBARDOKSA-N
XLogP6.31
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
2,2-bis(hydroxymethyl)propane-1,3-diol;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174798854
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;triethoxy(phenyl)silane
CID 174906362
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67894863
1,6-diisocyanatohexane;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174797703
(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-one
CID 131884181
(8R,9S,14S)-13-ethynyl-10-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22799606
(8R,9S,10R,13R,14S)-13-ethenyl-10-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 67025761
(8R,9R,10S,13S,14R)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 6545498
(8R,9R,10S,13R,14R)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 908526
(8R,9S,10S,13S,14S)-13-methyl-10-propan-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174602858

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of 1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 174830136) is 1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for 1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for 1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.S=c1[nH]c2ccccc2[nH]1.
What is the InChIKey of 1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is NEXZTTVEBPFKLN-HGBARDOKSA-N. The full InChI is InChI=1S/C19H26O2.C7H6N2S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;10-7-8-5-3-1-2-4-6(5)9-7/h11,14-16H,3-10H2,1-2H3;1-4H,(H2,8,9,10)/t14-,15-,16-,18-,19-;/m0./s1.
What are the key properties of 1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 436.62 g/mol, XLogP of 6.31, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydrobenzimidazole-2-thione;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 174830136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).