5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

C16H16N4OS — CID 4766570

IUPAC5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCn1ncc(C=C2NC(=S)N(c3ccccc3)C2=O)c1C
InChIInChI=1S/C16H16N4OS/c1-3-19-11(2)12(10-17-19)9-14-15(21)20(16(22)18-14)13-7-5-4-6-8-13/h4-10H,3H2,1-2H3,(H,18,22)
InChIKeyDBERWCVUTBWQQX-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.47
Rot. Bonds3

About 5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 4766570) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID4766570
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCn1ncc(C=C2NC(=S)N(c3ccccc3)C2=O)c1C
InChIInChI=1S/C16H16N4OS/c1-3-19-11(2)12(10-17-19)9-14-15(21)20(16(22)18-14)13-7-5-4-6-8-13/h4-10H,3H2,1-2H3,(H,18,22)
InChIKeyDBERWCVUTBWQQX-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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)-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546813
(5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 135786722
(5Z)-3-(4-methylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 6434616
(5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2218123
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2133161
(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 848115
3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 6368565
4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate
CID 7431468
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548790
5-phenacylidene-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2836335
(5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714137
(5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 135786746

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 4766570) is 5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is CCn1ncc(C=C2NC(=S)N(c3ccccc3)C2=O)c1C.
What is the InChIKey of 5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DBERWCVUTBWQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-3-19-11(2)12(10-17-19)9-14-15(21)20(16(22)18-14)13-7-5-4-6-8-13/h4-10H,3H2,1-2H3,(H,18,22).
What are the key properties of 5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 312.40 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4766570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).