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

C21H20N4O3S2 — CID 12530689

IUPAC3-benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(C)n(-c2ccc(S(=O)(=O)N3CC(=O)N(Cc4ccccc4)C3=S)cc2)n1
InChIInChI=1S/C21H20N4O3S2/c1-15-12-16(2)25(22-15)18-8-10-19(11-9-18)30(27,28)24-14-20(26)23(21(24)29)13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKeyCMKGSCWRNHVGKA-UHFFFAOYSA-N
MW440.55 g/mol
LogP2.81
Rot. Bonds5

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

3-benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 12530689) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one
PubChem CID12530689
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name3-benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(C)n(-c2ccc(S(=O)(=O)N3CC(=O)N(Cc4ccccc4)C3=S)cc2)n1
InChIInChI=1S/C21H20N4O3S2/c1-15-12-16(2)25(22-15)18-8-10-19(11-9-18)30(27,28)24-14-20(26)23(21(24)29)13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKeyCMKGSCWRNHVGKA-UHFFFAOYSA-N
XLogP2.81
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one (CID 12530689) is 3-benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one is Cc1cc(C)n(-c2ccc(S(=O)(=O)N3CC(=O)N(Cc4ccccc4)C3=S)cc2)n1.
What is the InChIKey of 3-benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is CMKGSCWRNHVGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-15-12-16(2)25(22-15)18-8-10-19(11-9-18)30(27,28)24-14-20(26)23(21(24)29)13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3.
What are the key properties of 3-benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one?
3-benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 440.55 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 12530689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).