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

C17H20N4O3S2 — CID 12530686

IUPAC1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)CN(S(=O)(=O)c2ccc(-n3nc(C)cc3C)cc2)C1=S
InChIInChI=1S/C17H20N4O3S2/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/h5-8,10H,4,9,11H2,1-3H3
InChIKeyQHZFDHBYILHQDV-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.02
Rot. Bonds5

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

1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-propyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 12530686) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-propyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-propyl-2-sulfanylideneimidazolidin-4-one
PubChem CID12530686
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Name1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)CN(S(=O)(=O)c2ccc(-n3nc(C)cc3C)cc2)C1=S
InChIInChI=1S/C17H20N4O3S2/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/h5-8,10H,4,9,11H2,1-3H3
InChIKeyQHZFDHBYILHQDV-UHFFFAOYSA-N
XLogP2.02
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.02
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-propyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-propyl-2-sulfanylideneimidazolidin-4-one (CID 12530686) is 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-propyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-propyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-propyl-2-sulfanylideneimidazolidin-4-one is CCCN1C(=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-propyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QHZFDHBYILHQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/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/h5-8,10H,4,9,11H2,1-3H3.
What are the key properties of 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-propyl-2-sulfanylideneimidazolidin-4-one?
1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-3-propyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 392.51 g/mol, XLogP of 2.02, 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-propyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 12530686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).