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

C16H18N4O3S2 — CID 12530684

IUPAC1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)CN(S(=O)(=O)c2ccc(-n3nc(C)cc3C)cc2)C1=S
InChIInChI=1S/C16H18N4O3S2/c1-4-18-15(21)10-19(16(18)24)25(22,23)14-7-5-13(6-8-14)20-12(3)9-11(2)17-20/h5-9H,4,10H2,1-3H3
InChIKeyHISQGZZPZFVQFP-UHFFFAOYSA-N
MW378.48 g/mol
LogP1.63
Rot. Bonds4

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

1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 12530684) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID12530684
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC Name1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)CN(S(=O)(=O)c2ccc(-n3nc(C)cc3C)cc2)C1=S
InChIInChI=1S/C16H18N4O3S2/c1-4-18-15(21)10-19(16(18)24)25(22,23)14-7-5-13(6-8-14)20-12(3)9-11(2)17-20/h5-9H,4,10H2,1-3H3
InChIKeyHISQGZZPZFVQFP-UHFFFAOYSA-N
XLogP1.63
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.63
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 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 12530684) is 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-ethyl-2-sulfanylideneimidazolidin-4-one is 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-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is HISQGZZPZFVQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-4-18-15(21)10-19(16(18)24)25(22,23)14-7-5-13(6-8-14)20-12(3)9-11(2)17-20/h5-9H,4,10H2,1-3H3.
What are the key properties of 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-ethyl-2-sulfanylideneimidazolidin-4-one?
1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 378.48 g/mol, XLogP of 1.63, 4 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-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 12530684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).