(2Z)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide

C14H13N3O3S — CID 6051256

IUPAC(2Z)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide
SMILESCC(=O)/C(=C/N1CC(=O)NC1=S)C(=O)Nc1ccccc1
InChIInChI=1S/C14H13N3O3S/c1-9(18)11(7-17-8-12(19)16-14(17)21)13(20)15-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,20)(H,16,19,21)/b11-7-
InChIKeyNHRDLBFDEGNFMQ-XFFZJAGNSA-N
MW303.34 g/mol
LogP0.81
Rot. Bonds4

About (2Z)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide

(2Z)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide (PubChem CID 6051256) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is (2Z)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide.

Molecular Properties

Compound Name(2Z)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide
PubChem CID6051256
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name(2Z)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide
SMILESCC(=O)/C(=C/N1CC(=O)NC1=S)C(=O)Nc1ccccc1
InChIInChI=1S/C14H13N3O3S/c1-9(18)11(7-17-8-12(19)16-14(17)21)13(20)15-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,20)(H,16,19,21)/b11-7-
InChIKeyNHRDLBFDEGNFMQ-XFFZJAGNSA-N
XLogP0.81
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Phenylthiohydantoin
CID 700731
5-Methyl-3-phenyl-2-thioxoimidazolidin-4-one
CID 2872314
5-[(dimethylamino)methylene]-3-phenyl-2-thioxotetrahydro-4H-imidazol-4-one
CID 1489881
5-Acetyl-6-[2-(dimethylamino)ethylamino]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
CID 44575031
3-Phenyl-5-(propan-2-yl)-2-sulfanyl-3,5-dihydro-4H-imidazol-4-one
CID 2831422
5-(2-Methylpropyl)-3-phenyl-2-thioxoimidazolidin-4-one
CID 3034585
5-Oxo-1-phenyl-2-thioxoimidazolidine-4-propionamide
CID 3034583
5-(1-Methylpropyl)-3-phenyl-2-thioxo-4-imidazolidinone
CID 3034584
5-Oxo-1-phenyl-2-thioxo-4-imidazolidineacetamide
CID 3034582
4-Imidazolidinone, 1-phenyl-2-thioxo-
CID 5090721
4(1H)-Pyrimidinone, 2,3-dihydro-5-((ethylphenylamino)methyl)-2-thioxo-
CID 21149669
4(1H)-Pyrimidinone, 2,3-dihydro-5-((methylphenylamino)methyl)-2-thioxo-
CID 21149670

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide?
The IUPAC name of (2Z)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide (CID 6051256) is (2Z)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide.
What is the SMILES notation for (2Z)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide?
The canonical SMILES for (2Z)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide is CC(=O)/C(=C/N1CC(=O)NC1=S)C(=O)Nc1ccccc1.
What is the InChIKey of (2Z)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide?
The InChIKey is NHRDLBFDEGNFMQ-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-9(18)11(7-17-8-12(19)16-14(17)21)13(20)15-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,20)(H,16,19,21)/b11-7-.
What are the key properties of (2Z)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide?
(2Z)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide has a molecular weight of 303.34 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-N-phenylbutanamide is sourced from PubChem (CID 6051256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).