(5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one

C14H16N2O2S — CID 19545623

IUPAC(5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1C(=O)/C(=C\C=C\c2ccco2)NC1=S
InChIInChI=1S/C14H16N2O2S/c1-2-3-9-16-13(17)12(15-14(16)19)8-4-6-11-7-5-10-18-11/h4-8,10H,2-3,9H2,1H3,(H,15,19)/b6-4+,12-8+
InChIKeyIHSUPWFCJONYQY-RZYXTZOYSA-N
MW276.36 g/mol
LogP2.69
Rot. Bonds5

About (5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19545623) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is (5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19545623
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name(5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1C(=O)/C(=C\C=C\c2ccco2)NC1=S
InChIInChI=1S/C14H16N2O2S/c1-2-3-9-16-13(17)12(15-14(16)19)8-4-6-11-7-5-10-18-11/h4-8,10H,2-3,9H2,1H3,(H,15,19)/b6-4+,12-8+
InChIKeyIHSUPWFCJONYQY-RZYXTZOYSA-N
XLogP2.69
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
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

(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288253
1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 4264941
(5E)-3-(2-ethylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 19549186
(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548512
3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 4766817
1-butyl-3-(3-chloropropyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 4279308
(5E)-3-butyl-5-[(2-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545490
(5Z)-3-(furan-2-ylmethyl)-5-(furan-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 26493283
5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1491241
6-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3723763
(5Z)-1-ethyl-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5425485
(5E)-5-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547167

Frequently Asked Questions

What is the IUPAC name of (5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one (CID 19545623) is (5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one is CCCCN1C(=O)/C(=C\C=C\c2ccco2)NC1=S.
What is the InChIKey of (5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is IHSUPWFCJONYQY-RZYXTZOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-3-9-16-13(17)12(15-14(16)19)8-4-6-11-7-5-10-18-11/h4-8,10H,2-3,9H2,1H3,(H,15,19)/b6-4+,12-8+.
What are the key properties of (5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 276.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19545623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).