5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-hexylpyrrolidine-3-carboxamide

C16H28N4O2S — CID 87590624

IUPAC5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-hexylpyrrolidine-3-carboxamide
SMILESCCCCCCN1CC(C(N)=O)CC1N1C(=S)NC(=O)C1(C)C
InChIInChI=1S/C16H28N4O2S/c1-4-5-6-7-8-19-10-11(13(17)21)9-12(19)20-15(23)18-14(22)16(20,2)3/h11-12H,4-10H2,1-3H3,(H2,17,21)(H,18,22,23)
InChIKeyKKYQODNJEAZAOX-UHFFFAOYSA-N
MW340.49 g/mol
LogP1.20
Rot. Bonds7

About 5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-hexylpyrrolidine-3-carboxamide

5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-hexylpyrrolidine-3-carboxamide (PubChem CID 87590624) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-hexylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-hexylpyrrolidine-3-carboxamide
PubChem CID87590624
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-hexylpyrrolidine-3-carboxamide
SMILESCCCCCCN1CC(C(N)=O)CC1N1C(=S)NC(=O)C1(C)C
InChIInChI=1S/C16H28N4O2S/c1-4-5-6-7-8-19-10-11(13(17)21)9-12(19)20-15(23)18-14(22)16(20,2)3/h11-12H,4-10H2,1-3H3,(H2,17,21)(H,18,22,23)
InChIKeyKKYQODNJEAZAOX-UHFFFAOYSA-N
XLogP1.20
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-hexylpyrrolidine-3-carboxamide?
The IUPAC name of 5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-hexylpyrrolidine-3-carboxamide (CID 87590624) is 5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-hexylpyrrolidine-3-carboxamide.
What is the SMILES notation for 5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-hexylpyrrolidine-3-carboxamide?
The canonical SMILES for 5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-hexylpyrrolidine-3-carboxamide is CCCCCCN1CC(C(N)=O)CC1N1C(=S)NC(=O)C1(C)C.
What is the InChIKey of 5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-hexylpyrrolidine-3-carboxamide?
The InChIKey is KKYQODNJEAZAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-4-5-6-7-8-19-10-11(13(17)21)9-12(19)20-15(23)18-14(22)16(20,2)3/h11-12H,4-10H2,1-3H3,(H2,17,21)(H,18,22,23).
What are the key properties of 5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-hexylpyrrolidine-3-carboxamide?
5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-hexylpyrrolidine-3-carboxamide has a molecular weight of 340.49 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-hexylpyrrolidine-3-carboxamide is sourced from PubChem (CID 87590624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).