(5E)-3-(4-methylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

C15H14N4OS — CID 6209307

IUPAC(5E)-3-(4-methylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C\c3cnn(C)c3)NC2=S)cc1
InChIInChI=1S/C15H14N4OS/c1-10-3-5-12(6-4-10)19-14(20)13(17-15(19)21)7-11-8-16-18(2)9-11/h3-9H,1-2H3,(H,17,21)/b13-7+
InChIKeyKCWVODXQLJAOOI-NTUHNPAUSA-N
MW298.37 g/mol
LogP1.99
Rot. Bonds2

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

(5E)-3-(4-methylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 6209307) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is (5E)-3-(4-methylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(4-methylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID6209307
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name(5E)-3-(4-methylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C\c3cnn(C)c3)NC2=S)cc1
InChIInChI=1S/C15H14N4OS/c1-10-3-5-12(6-4-10)19-14(20)13(17-15(19)21)7-11-8-16-18(2)9-11/h3-9H,1-2H3,(H,17,21)/b13-7+
InChIKeyKCWVODXQLJAOOI-NTUHNPAUSA-N
XLogP1.99
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.99
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

3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396067
(5E)-5-[(4-methylphenyl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510262
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5411597
(5Z)-5-[(2,4-dimethylphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 6445774
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 9341847
N-(4-methylphenyl)-4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzamide
CID 3297983
(5Z)-3-(4-methylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 6434616
(5E)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1487296
(5E)-5-[(4-bromo-1-methylpyrazol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 135786592
(5E)-3-(3,5-dimethylphenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9342484
(5Z)-3-(2-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6446511
(5E)-3-(3,5-dimethylphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9342492

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-methylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(4-methylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 6209307) is (5E)-3-(4-methylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(4-methylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(4-methylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1ccc(N2C(=O)/C(=C\c3cnn(C)c3)NC2=S)cc1.
What is the InChIKey of (5E)-3-(4-methylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KCWVODXQLJAOOI-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-10-3-5-12(6-4-10)19-14(20)13(17-15(19)21)7-11-8-16-18(2)9-11/h3-9H,1-2H3,(H,17,21)/b13-7+.
What are the key properties of (5E)-3-(4-methylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(4-methylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 298.37 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-methylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6209307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).