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

C18H22N4O3S2 — CID 12530687

IUPAC3-butyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1C(=O)CN(S(=O)(=O)c2ccc(-n3nc(C)cc3C)cc2)C1=S
InChIInChI=1S/C18H22N4O3S2/c1-4-5-10-20-17(23)12-21(18(20)26)27(24,25)16-8-6-15(7-9-16)22-14(3)11-13(2)19-22/h6-9,11H,4-5,10,12H2,1-3H3
InChIKeyKRYMPAGMENMPTO-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.41
Rot. Bonds6

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

3-butyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 12530687) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-butyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-butyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one
PubChem CID12530687
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Name3-butyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1C(=O)CN(S(=O)(=O)c2ccc(-n3nc(C)cc3C)cc2)C1=S
InChIInChI=1S/C18H22N4O3S2/c1-4-5-10-20-17(23)12-21(18(20)26)27(24,25)16-8-6-15(7-9-16)22-14(3)11-13(2)19-22/h6-9,11H,4-5,10,12H2,1-3H3
InChIKeyKRYMPAGMENMPTO-UHFFFAOYSA-N
XLogP2.41
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.41
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-butyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-butyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one (CID 12530687) is 3-butyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-butyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-butyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one is CCCCN1C(=O)CN(S(=O)(=O)c2ccc(-n3nc(C)cc3C)cc2)C1=S.
What is the InChIKey of 3-butyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KRYMPAGMENMPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-4-5-10-20-17(23)12-21(18(20)26)27(24,25)16-8-6-15(7-9-16)22-14(3)11-13(2)19-22/h6-9,11H,4-5,10,12H2,1-3H3.
What are the key properties of 3-butyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one?
3-butyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 406.53 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 12530687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).