(5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

C16H17N3OS — CID 44714477

IUPAC(5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCn1cc(/C=C2/C(=O)N(C)C(=S)N2C)c2ccccc21
InChIInChI=1S/C16H17N3OS/c1-4-19-10-11(12-7-5-6-8-13(12)19)9-14-15(20)18(3)16(21)17(14)2/h5-10H,4H2,1-3H3/b14-9-
InChIKeyIJMQGJHNOMXQAJ-ZROIWOOFSA-N
MW299.40 g/mol
LogP2.69
Rot. Bonds2

About (5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 44714477) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is (5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID44714477
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name(5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCn1cc(/C=C2/C(=O)N(C)C(=S)N2C)c2ccccc21
InChIInChI=1S/C16H17N3OS/c1-4-19-10-11(12-7-5-6-8-13(12)19)9-14-15(20)18(3)16(21)17(14)2/h5-10H,4H2,1-3H3/b14-9-
InChIKeyIJMQGJHNOMXQAJ-ZROIWOOFSA-N
XLogP2.69
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.69
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'}

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Related Compounds

(5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714409
2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 44714175
5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 988099
5-[(1-benzylindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 978599
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714430
(5Z)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 162786971
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 44713939
methyl 2-[5-[(1-benzylindol-3-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 1021142
(5E)-1,3-diethyl-5-[(1-ethylindol-3-yl)methylidene]-2-iminoimidazolidin-4-one
CID 10041061
(5E)-1,3-dimethyl-5-[(1-propanoylindol-3-yl)methylidene]imidazolidine-2,4-dione
CID 139232133
methyl 2-[(5Z)-3-methyl-4-oxo-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
CID 44714364
(5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714405

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 44714477) is (5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is CCn1cc(/C=C2/C(=O)N(C)C(=S)N2C)c2ccccc21.
What is the InChIKey of (5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is IJMQGJHNOMXQAJ-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-4-19-10-11(12-7-5-6-8-13(12)19)9-14-15(20)18(3)16(21)17(14)2/h5-10H,4H2,1-3H3/b14-9-.
What are the key properties of (5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 299.40 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44714477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).