(5E)-3-(2-ethylphenyl)-5-[(2-methylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

C16H16N4OS — CID 135786776

IUPAC(5E)-3-(2-ethylphenyl)-5-[(2-methylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCc1ccccc1N1C(=O)/C(=C\c2ccnn2C)NC1=S
InChIInChI=1S/C16H16N4OS/c1-3-11-6-4-5-7-14(11)20-15(21)13(18-16(20)22)10-12-8-9-17-19(12)2/h4-10H,3H2,1-2H3,(H,18,22)/b13-10+
InChIKeySNNWZMNCTVHLLZ-JLHYYAGUSA-N
MW312.40 g/mol
LogP2.24
Rot. Bonds3

About (5E)-3-(2-ethylphenyl)-5-[(2-methylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-(2-ethylphenyl)-5-[(2-methylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 135786776) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is (5E)-3-(2-ethylphenyl)-5-[(2-methylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-ethylphenyl)-5-[(2-methylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID135786776
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name(5E)-3-(2-ethylphenyl)-5-[(2-methylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCc1ccccc1N1C(=O)/C(=C\c2ccnn2C)NC1=S
InChIInChI=1S/C16H16N4OS/c1-3-11-6-4-5-7-14(11)20-15(21)13(18-16(20)22)10-12-8-9-17-19(12)2/h4-10H,3H2,1-2H3,(H,18,22)/b13-10+
InChIKeySNNWZMNCTVHLLZ-JLHYYAGUSA-N
XLogP2.24
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.24
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)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one
CID 19549118
(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
(5E)-3-(2-ethylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 19549186
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510460
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510465
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 135786723
(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510486
(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19549177
(5E)-3-(2-ethylphenyl)-5-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19549068
(5E)-3-benzyl-5-[(2-ethylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 136712352

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-ethylphenyl)-5-[(2-methylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(2-ethylphenyl)-5-[(2-methylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 135786776) is (5E)-3-(2-ethylphenyl)-5-[(2-methylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-ethylphenyl)-5-[(2-methylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(2-ethylphenyl)-5-[(2-methylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCc1ccccc1N1C(=O)/C(=C\c2ccnn2C)NC1=S.
What is the InChIKey of (5E)-3-(2-ethylphenyl)-5-[(2-methylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is SNNWZMNCTVHLLZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-3-11-6-4-5-7-14(11)20-15(21)13(18-16(20)22)10-12-8-9-17-19(12)2/h4-10H,3H2,1-2H3,(H,18,22)/b13-10+.
What are the key properties of (5E)-3-(2-ethylphenyl)-5-[(2-methylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(2-ethylphenyl)-5-[(2-methylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 312.40 g/mol, XLogP of 2.24, 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)-5-[(2-methylpyrazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 135786776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).