ethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine

C25H37NS — CID 143827615

IUPACethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine
SMILESC=CS.[H]/N=C1/C=C2CCC3C(CCC4(CC)C3CC3(CC3)C4C=C)C2CC1
InChIInChI=1S/C23H33N.C2H4S/c1-3-21-22(11-12-22)14-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-10-23(20,21)4-2;1-2-3/h3,13,17-21,24H,1,4-12,14H2,2H3;2-3H,1H2/b24-16+;
InChIKeyJKHCPMACEWOPGI-RSOFWHLMSA-N
MW383.65 g/mol
LogP7.22
Rot. Bonds2

About ethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine

ethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine (PubChem CID 143827615) has the molecular formula C25H37NS and a molecular weight of 383.65 g/mol. Its IUPAC name is ethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine.

Molecular Properties

Compound Nameethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine
PubChem CID143827615
Molecular FormulaC25H37NS
Molecular Weight383.65 g/mol
Exact Mass383.26
IUPAC Nameethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine
SMILESC=CS.[H]/N=C1/C=C2CCC3C(CCC4(CC)C3CC3(CC3)C4C=C)C2CC1
InChIInChI=1S/C23H33N.C2H4S/c1-3-21-22(11-12-22)14-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-10-23(20,21)4-2;1-2-3/h3,13,17-21,24H,1,4-12,14H2,2H3;2-3H,1H2/b24-16+;
InChIKeyJKHCPMACEWOPGI-RSOFWHLMSA-N
XLogP7.22
TPSA23.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.65
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

but-1-ene;13,17-diethyl-7-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
CID 143827928
buta-1,3-diene;7-ethenyl-13,17-diethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
CID 143827590
but-1-ene;13-ethenyl-17-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-3-imine
CID 143827696
13-ethenyl-7-ethyl-17-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
CID 143827556
(7-ethyl-14-imino-6-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl) 2-iodoacetate
CID 89172704
13-ethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 74388797
(8R,9S,10R,13R,14S)-13-ethyl-16-methylidene-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68915054
7'-ethenyl-6'-methylspiro[cyclopropane-1,17'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-imine
CID 143827875
(8R,9S,10R,13S,14S)-13-ethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10379264
(8R,9S,10R,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22794963
ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142561507
[(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate
CID 89075164

Frequently Asked Questions

What is the IUPAC name of ethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine?
The IUPAC name of ethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine (CID 143827615) is ethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine.
What is the SMILES notation for ethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine?
The canonical SMILES for ethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine is C=CS.[H]/N=C1/C=C2CCC3C(CCC4(CC)C3CC3(CC3)C4C=C)C2CC1.
What is the InChIKey of ethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine?
The InChIKey is JKHCPMACEWOPGI-RSOFWHLMSA-N. The full InChI is InChI=1S/C23H33N.C2H4S/c1-3-21-22(11-12-22)14-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-10-23(20,21)4-2;1-2-3/h3,13,17-21,24H,1,4-12,14H2,2H3;2-3H,1H2/b24-16+;.
What are the key properties of ethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine?
ethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine has a molecular weight of 383.65 g/mol, XLogP of 7.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine is sourced from PubChem (CID 143827615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).