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

C15H16N2O2S — CID 2180463

IUPAC(5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESC=CCOc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1
InChIInChI=1S/C15H16N2O2S/c1-4-9-19-12-7-5-11(6-8-12)10-13-14(18)17(3)15(20)16(13)2/h4-8,10H,1,9H2,2-3H3/b13-10-
InChIKeyOUGBXWYIDQWPBA-RAXLEYEMSA-N
MW288.37 g/mol
LogP2.28
Rot. Bonds4

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

(5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2180463) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is (5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2180463
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name(5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESC=CCOc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1
InChIInChI=1S/C15H16N2O2S/c1-4-9-19-12-7-5-11(6-8-12)10-13-14(18)17(3)15(20)16(13)2/h4-8,10H,1,9H2,2-3H3/b13-10-
InChIKeyOUGBXWYIDQWPBA-RAXLEYEMSA-N
XLogP2.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126049927
(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 839169
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126054213
(5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2179597
5-[[4-[hydroxymethyl(methyl)amino]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 174141289
(5Z)-5-[[3-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1025793
3-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 1312699
(5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 2538264
methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
CID 3661296
(5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 839156
(5Z)-3-(3-methoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131355
2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 90643017

Frequently Asked Questions

What is the IUPAC name of (5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2180463) is (5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is C=CCOc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1.
What is the InChIKey of (5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OUGBXWYIDQWPBA-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-4-9-19-12-7-5-11(6-8-12)10-13-14(18)17(3)15(20)16(13)2/h4-8,10H,1,9H2,2-3H3/b13-10-.
What are the key properties of (5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 288.37 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2180463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).