4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C18H20N4O2S — CID 74523694

IUPAC4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCN1C(=S)N(C)C(=O)C1=Cc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C18H20N4O2S/c1-5-21-15(17(24)19(3)18(21)25)11-14-12(2)20(4)22(16(14)23)13-9-7-6-8-10-13/h6-11H,5H2,1-4H3
InChIKeyGWNGJPYBCCXKIS-UHFFFAOYSA-N
MW356.45 g/mol
LogP1.90
Rot. Bonds3

About 4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 74523694) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID74523694
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCN1C(=S)N(C)C(=O)C1=Cc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C18H20N4O2S/c1-5-21-15(17(24)19(3)18(21)25)11-14-12(2)20(4)22(16(14)23)13-9-7-6-8-10-13/h6-11H,5H2,1-4H3
InChIKeyGWNGJPYBCCXKIS-UHFFFAOYSA-N
XLogP1.90
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[(E)-[1-[(2R)-butan-2-yl]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 92756973
4-[(1-benzhydryl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 71959902
1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one
CID 46705021
methyl 2-[(5Z)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 57386479
1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide
CID 5470417
[(Z)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]urea
CID 6267835
1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one
CID 6433853
4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 45029104
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3699555
CID 175754430
CID 175754430
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
CID 761225

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 74523694) is 4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is CCN1C(=S)N(C)C(=O)C1=Cc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is GWNGJPYBCCXKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-5-21-15(17(24)19(3)18(21)25)11-14-12(2)20(4)22(16(14)23)13-9-7-6-8-10-13/h6-11H,5H2,1-4H3.
What are the key properties of 4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 356.45 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 74523694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).