N-(4-methylphenyl)-4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzamide

C25H21N3O2S — CID 3297983

IUPACN-(4-methylphenyl)-4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(C=C3NC(=S)N(c4ccc(C)cc4)C3=O)cc2)cc1
InChIInChI=1S/C25H21N3O2S/c1-16-3-11-20(12-4-16)26-23(29)19-9-7-18(8-10-19)15-22-24(30)28(25(31)27-22)21-13-5-17(2)6-14-21/h3-15H,1-2H3,(H,26,29)(H,27,31)
InChIKeyPSKZBPKRMJZOFL-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.82
Rot. Bonds4

About N-(4-methylphenyl)-4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzamide

N-(4-methylphenyl)-4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzamide (PubChem CID 3297983) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzamide
PubChem CID3297983
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC NameN-(4-methylphenyl)-4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(C=C3NC(=S)N(c4ccc(C)cc4)C3=O)cc2)cc1
InChIInChI=1S/C25H21N3O2S/c1-16-3-11-20(12-4-16)26-23(29)19-9-7-18(8-10-19)15-22-24(30)28(25(31)27-22)21-13-5-17(2)6-14-21/h3-15H,1-2H3,(H,26,29)(H,27,31)
InChIKeyPSKZBPKRMJZOFL-UHFFFAOYSA-N
XLogP4.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.82
H-Bond Donors ≤ 52
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)-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
N-(4-chlorophenyl)-4-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]benzamide
CID 127042646
methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate
CID 2260280
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 9341847
(5E)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1487296
(5E)-3-(4-methylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6209307
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2133161
(5E)-3-(3,5-dimethylphenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9342484
(5Z)-5-[(2,4-dimethylphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 6445774
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
4-methyl-N-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]benzamide
CID 153454442

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzamide?
The IUPAC name of N-(4-methylphenyl)-4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzamide (CID 3297983) is N-(4-methylphenyl)-4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzamide.
What is the SMILES notation for N-(4-methylphenyl)-4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzamide?
The canonical SMILES for N-(4-methylphenyl)-4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzamide is Cc1ccc(NC(=O)c2ccc(C=C3NC(=S)N(c4ccc(C)cc4)C3=O)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzamide?
The InChIKey is PSKZBPKRMJZOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-16-3-11-20(12-4-16)26-23(29)19-9-7-18(8-10-19)15-22-24(30)28(25(31)27-22)21-13-5-17(2)6-14-21/h3-15H,1-2H3,(H,26,29)(H,27,31).
What are the key properties of N-(4-methylphenyl)-4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzamide?
N-(4-methylphenyl)-4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzamide has a molecular weight of 427.53 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-[[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzamide is sourced from PubChem (CID 3297983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).