(5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one

C18H20N4OS — CID 19549118

IUPAC(5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one
SMILESCCc1ccccc1N1C(=O)/C(=C\c2c(C)nn(C)c2C)NC1=S
InChIInChI=1S/C18H20N4OS/c1-5-13-8-6-7-9-16(13)22-17(23)15(19-18(22)24)10-14-11(2)20-21(4)12(14)3/h6-10H,5H2,1-4H3,(H,19,24)/b15-10+
InChIKeyYXIWDXOLDFCUPM-XNTDXEJSSA-N
MW340.45 g/mol
LogP2.86
Rot. Bonds3

About (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one

(5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one (PubChem CID 19549118) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one
PubChem CID19549118
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name(5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one
SMILESCCc1ccccc1N1C(=O)/C(=C\c2c(C)nn(C)c2C)NC1=S
InChIInChI=1S/C18H20N4OS/c1-5-13-8-6-7-9-16(13)22-17(23)15(19-18(22)24)10-14-11(2)20-21(4)12(14)3/h6-10H,5H2,1-4H3,(H,19,24)/b15-10+
InChIKeyYXIWDXOLDFCUPM-XNTDXEJSSA-N
XLogP2.86
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethylphenyl)-5-[(2-methylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 135786776
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19547889
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546537
(5E)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one
CID 29089497
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548790
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 26502437
(5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-(3,3,3-trifluoropropylidene)imidazolidin-4-one
CID 19549164
(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510479
(5Z)-5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 26494781
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510460
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546767
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510465

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one?
The IUPAC name of (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one (CID 19549118) is (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one?
The canonical SMILES for (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one is CCc1ccccc1N1C(=O)/C(=C\c2c(C)nn(C)c2C)NC1=S.
What is the InChIKey of (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one?
The InChIKey is YXIWDXOLDFCUPM-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-5-13-8-6-7-9-16(13)22-17(23)15(19-18(22)24)10-14-11(2)20-21(4)12(14)3/h6-10H,5H2,1-4H3,(H,19,24)/b15-10+.
What are the key properties of (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one?
(5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one has a molecular weight of 340.45 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one is sourced from PubChem (CID 19549118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).