3-[3-(4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide

C15H18N4O3S2 — CID 11639214

IUPAC3-[3-(4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)cc2)C(=S)N1CCCS(N)(=O)=O
InChIInChI=1S/C15H18N4O3S2/c1-15(2)13(20)19(12-6-4-11(10-16)5-7-12)14(23)18(15)8-3-9-24(17,21)22/h4-7H,3,8-9H2,1-2H3,(H2,17,21,22)
InChIKeyLMLKVWNRPRJMNV-UHFFFAOYSA-N
MW366.47 g/mol
LogP0.95
Rot. Bonds5

About 3-[3-(4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide

3-[3-(4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide (PubChem CID 11639214) has the molecular formula C15H18N4O3S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-[3-(4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[3-(4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide
PubChem CID11639214
Molecular FormulaC15H18N4O3S2
Molecular Weight366.47 g/mol
Exact Mass366.08
IUPAC Name3-[3-(4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)cc2)C(=S)N1CCCS(N)(=O)=O
InChIInChI=1S/C15H18N4O3S2/c1-15(2)13(20)19(12-6-4-11(10-16)5-7-12)14(23)18(15)8-3-9-24(17,21)22/h4-7H,3,8-9H2,1-2H3,(H2,17,21,22)
InChIKeyLMLKVWNRPRJMNV-UHFFFAOYSA-N
XLogP0.95
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide?
The IUPAC name of 3-[3-(4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide (CID 11639214) is 3-[3-(4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide.
What is the SMILES notation for 3-[3-(4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide?
The canonical SMILES for 3-[3-(4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide is CC1(C)C(=O)N(c2ccc(C#N)cc2)C(=S)N1CCCS(N)(=O)=O.
What is the InChIKey of 3-[3-(4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide?
The InChIKey is LMLKVWNRPRJMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S2/c1-15(2)13(20)19(12-6-4-11(10-16)5-7-12)14(23)18(15)8-3-9-24(17,21)22/h4-7H,3,8-9H2,1-2H3,(H2,17,21,22).
What are the key properties of 3-[3-(4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide?
3-[3-(4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide has a molecular weight of 366.47 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 11639214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).