(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one

C26H27N3OS — CID 44713939

IUPAC(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C26H27N3OS/c1-27-24(25(30)29(26(27)31)21-12-6-3-7-13-21)16-20-18-28(17-19-10-4-2-5-11-19)23-15-9-8-14-22(20)23/h2,4-5,8-11,14-16,18,21H,3,6-7,12-13,17H2,1H3/b24-16-
InChIKeyGEDQMULEZJXCQP-JLPGSUDCSA-N
MW429.59 g/mol
LogP5.42
Rot. Bonds4

About (5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 44713939) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is (5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID44713939
Molecular FormulaC26H27N3OS
Molecular Weight429.59 g/mol
Exact Mass429.19
IUPAC Name(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C26H27N3OS/c1-27-24(25(30)29(26(27)31)21-12-6-3-7-13-21)16-20-18-28(17-19-10-4-2-5-11-19)23-15-9-8-14-22(20)23/h2,4-5,8-11,14-16,18,21H,3,6-7,12-13,17H2,1H3/b24-16-
InChIKeyGEDQMULEZJXCQP-JLPGSUDCSA-N
XLogP5.42
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one with MolForge

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Related Compounds

(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexylimidazolidine-2,4-dione
CID 44713943
5-[(1-benzylindol-3-yl)methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1388076
5-[(1-benzylindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 978599
5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 5025668
methyl 2-[5-[(1-benzylindol-3-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 1021142
(5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714477
(5E)-3-cyclohexyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126207040
(5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126098435
(5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1400750
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714430
(5Z)-1-methyl-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 1006156
4-[[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 126200971

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 44713939) is (5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is GEDQMULEZJXCQP-JLPGSUDCSA-N. The full InChI is InChI=1S/C26H27N3OS/c1-27-24(25(30)29(26(27)31)21-12-6-3-7-13-21)16-20-18-28(17-19-10-4-2-5-11-19)23-15-9-8-14-22(20)23/h2,4-5,8-11,14-16,18,21H,3,6-7,12-13,17H2,1H3/b24-16-.
What are the key properties of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 429.59 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44713939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).