3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C17H21N3OS — CID 968883

IUPAC3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(N3CCCC3)cc2C)NC1=S
InChIInChI=1S/C17H21N3OS/c1-3-20-16(21)15(18-17(20)22)11-13-6-7-14(10-12(13)2)19-8-4-5-9-19/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,18,22)
InChIKeyNLMINGFPVDPYLL-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.67
Rot. Bonds3

About 3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 968883) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID968883
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(N3CCCC3)cc2C)NC1=S
InChIInChI=1S/C17H21N3OS/c1-3-20-16(21)15(18-17(20)22)11-13-6-7-14(10-12(13)2)19-8-4-5-9-19/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,18,22)
InChIKeyNLMINGFPVDPYLL-UHFFFAOYSA-N
XLogP2.67
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 891186
(5E)-3-benzyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 126258499
(5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5408416
3-(3-chlorophenyl)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 1004315
(5E)-3-ethyl-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 19545288
(5Z)-3-ethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 17278268
(5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126138577
(5E)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2187476
3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 804135
(5Z)-5-[(2,4-dimethylphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 6445774
2-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 958834
(5E)-5-[(2-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-methylimidazolidine-2,4-dione
CID 126200336

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 968883) is 3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)C(=Cc2ccc(N3CCCC3)cc2C)NC1=S.
What is the InChIKey of 3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NLMINGFPVDPYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-3-20-16(21)15(18-17(20)22)11-13-6-7-14(10-12(13)2)19-8-4-5-9-19/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,18,22).
What are the key properties of 3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 315.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 968883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).