4-[(E)-[1-[(2R)-butan-2-yl]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C20H24N4O2S — CID 92756973

IUPAC4-[(E)-[1-[(2R)-butan-2-yl]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCC[C@@H](C)N1C(=O)/C(=C\c2c(C)n(C)n(-c3ccccc3)c2=O)N(C)C1=S
InChIInChI=1S/C20H24N4O2S/c1-6-13(2)23-19(26)17(21(4)20(23)27)12-16-14(3)22(5)24(18(16)25)15-10-8-7-9-11-15/h7-13H,6H2,1-5H3/b17-12+/t13-/m1/s1
InChIKeyWTUDPQLTXHNJKI-LVLBFHFTSA-N
MW384.51 g/mol
LogP2.68
Rot. Bonds4

About 4-[(E)-[1-[(2R)-butan-2-yl]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(E)-[1-[(2R)-butan-2-yl]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 92756973) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-[(E)-[1-[(2R)-butan-2-yl]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(E)-[1-[(2R)-butan-2-yl]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID92756973
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name4-[(E)-[1-[(2R)-butan-2-yl]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCC[C@@H](C)N1C(=O)/C(=C\c2c(C)n(C)n(-c3ccccc3)c2=O)N(C)C1=S
InChIInChI=1S/C20H24N4O2S/c1-6-13(2)23-19(26)17(21(4)20(23)27)12-16-14(3)22(5)24(18(16)25)15-10-8-7-9-11-15/h7-13H,6H2,1-5H3/b17-12+/t13-/m1/s1
InChIKeyWTUDPQLTXHNJKI-LVLBFHFTSA-N
XLogP2.68
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.68
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-[(1-benzhydryl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 71959902
4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 74523694
1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one
CID 46705021
(5E)-3-[(2S)-butan-2-yl]-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 93017327
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
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-butan-2-yl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 3904120
1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one
CID 4227069
(5Z)-3-[(2S)-butan-2-yl]-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131269
4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 45029104
1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide
CID 5470417
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride
CID 90486595

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[1-[(2R)-butan-2-yl]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 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) is 4-[(E)-[1-[(2R)-butan-2-yl]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(E)-[1-[(2R)-butan-2-yl]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(E)-[1-[(2R)-butan-2-yl]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is CC[C@@H](C)N1C(=O)/C(=C\c2c(C)n(C)n(-c3ccccc3)c2=O)N(C)C1=S.
What is the InChIKey of 4-[(E)-[1-[(2R)-butan-2-yl]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is WTUDPQLTXHNJKI-LVLBFHFTSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-6-13(2)23-19(26)17(21(4)20(23)27)12-16-14(3)22(5)24(18(16)25)15-10-8-7-9-11-15/h7-13H,6H2,1-5H3/b17-12+/t13-/m1/s1.
What are the key properties of 4-[(E)-[1-[(2R)-butan-2-yl]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(E)-[1-[(2R)-butan-2-yl]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 384.51 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[1-[(2R)-butan-2-yl]-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 92756973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).