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

C16H20N2OS — CID 896781

IUPAC3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(C(C)C)cc2)N(C)C1=S
InChIInChI=1S/C16H20N2OS/c1-5-18-15(19)14(17(4)16(18)20)10-12-6-8-13(9-7-12)11(2)3/h6-11H,5H2,1-4H3
InChIKeyOOKQQAINFLPHGM-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.23
Rot. Bonds3

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

3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 896781) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID896781
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(C(C)C)cc2)N(C)C1=S
InChIInChI=1S/C16H20N2OS/c1-5-18-15(19)14(17(4)16(18)20)10-12-6-8-13(9-7-12)11(2)3/h6-11H,5H2,1-4H3
InChIKeyOOKQQAINFLPHGM-UHFFFAOYSA-N
XLogP3.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2179597
5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 1312195
(5Z)-3-ethyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126036041
3-ethyl-1-methyl-5-[(9-phenylcarbazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 72540252
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 11152628
(5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 2538264
(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 168859400
(5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 839156
(5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 11278827
(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 839169
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126039188
5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one
CID 3561121

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 896781) is 3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)C(=Cc2ccc(C(C)C)cc2)N(C)C1=S.
What is the InChIKey of 3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OOKQQAINFLPHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-5-18-15(19)14(17(4)16(18)20)10-12-6-8-13(9-7-12)11(2)3/h6-11H,5H2,1-4H3.
What are the key properties of 3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 288.42 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 896781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).