1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one

C17H18N4O3S2 — CID 12530685

IUPAC1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCN1C(=O)CN(S(=O)(=O)c2ccc(-n3nc(C)cc3C)cc2)C1=S
InChIInChI=1S/C17H18N4O3S2/c1-4-9-19-16(22)11-20(17(19)25)26(23,24)15-7-5-14(6-8-15)21-13(3)10-12(2)18-21/h4-8,10H,1,9,11H2,2-3H3
InChIKeyBHTSMOWNABMLHU-UHFFFAOYSA-N
MW390.49 g/mol
LogP1.79
Rot. Bonds5

About 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one

1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 12530685) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
PubChem CID12530685
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Name1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCN1C(=O)CN(S(=O)(=O)c2ccc(-n3nc(C)cc3C)cc2)C1=S
InChIInChI=1S/C17H18N4O3S2/c1-4-9-19-16(22)11-20(17(19)25)26(23,24)15-7-5-14(6-8-15)21-13(3)10-12(2)18-21/h4-8,10H,1,9,11H2,2-3H3
InChIKeyBHTSMOWNABMLHU-UHFFFAOYSA-N
XLogP1.79
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-oxopyrrolidin-1-yl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
CID 3164045
3-[3,5-Dimethyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrazol-1-YL]-1-(4-phenylpiperazin-1-YL)propan-1-one
CID 16028051
1-[4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzene-1-sulfonyl]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 333605
1-[4-(3,5-Dimethylpyrazol-1-yl)phenyl]sulfonyl-3-ethyl-2-sulfanylidene-1,3-diazinan-4-one
CID 333607
3-Benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylidene-1,3-diazinan-4-one
CID 333608
1-[4-(3,5-Dimethylpyrazol-1-yl)phenyl]sulfonyl-3-ethylurea
CID 12530659
1-[4-(3,5-Dimethylpyrazol-1-yl)phenyl]sulfonyl-3-propylurea
CID 12530660
1-Butyl-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea
CID 12530661
1-[4-(3,5-Dimethylpyrazol-1-yl)phenyl]sulfonyl-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 12530684
1-[4-(3,5-Dimethylpyrazol-1-yl)phenyl]sulfonyl-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 12530686
3-Butyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one
CID 12530687
3-Cyclohexyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one
CID 12530688

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one (CID 12530685) is 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one is C=CCN1C(=O)CN(S(=O)(=O)c2ccc(-n3nc(C)cc3C)cc2)C1=S.
What is the InChIKey of 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is BHTSMOWNABMLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-4-9-19-16(22)11-20(17(19)25)26(23,24)15-7-5-14(6-8-15)21-13(3)10-12(2)18-21/h4-8,10H,1,9,11H2,2-3H3.
What are the key properties of 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 390.49 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 12530685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).