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

C17H30N4O2S — CID 87593657

IUPAC5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-heptylpyrrolidine-3-carboxamide
SMILESCCCCCCCN1CC(C(N)=O)CC1N1C(=S)NC(=O)C1(C)C
InChIInChI=1S/C17H30N4O2S/c1-4-5-6-7-8-9-20-11-12(14(18)22)10-13(20)21-16(24)19-15(23)17(21,2)3/h12-13H,4-11H2,1-3H3,(H2,18,22)(H,19,23,24)
InChIKeyDEWZAYIRRFDONX-UHFFFAOYSA-N
MW354.52 g/mol
LogP1.59
Rot. Bonds8

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

5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-heptylpyrrolidine-3-carboxamide (PubChem CID 87593657) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-heptylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-heptylpyrrolidine-3-carboxamide
PubChem CID87593657
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-heptylpyrrolidine-3-carboxamide
SMILESCCCCCCCN1CC(C(N)=O)CC1N1C(=S)NC(=O)C1(C)C
InChIInChI=1S/C17H30N4O2S/c1-4-5-6-7-8-9-20-11-12(14(18)22)10-13(20)21-16(24)19-15(23)17(21,2)3/h12-13H,4-11H2,1-3H3,(H2,18,22)(H,19,23,24)
InChIKeyDEWZAYIRRFDONX-UHFFFAOYSA-N
XLogP1.59
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 51.59
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-heptylpyrrolidine-3-carboxamide?
The IUPAC name of 5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-heptylpyrrolidine-3-carboxamide (CID 87593657) is 5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-heptylpyrrolidine-3-carboxamide.
What is the SMILES notation for 5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-heptylpyrrolidine-3-carboxamide?
The canonical SMILES for 5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-heptylpyrrolidine-3-carboxamide is CCCCCCCN1CC(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-heptylpyrrolidine-3-carboxamide?
The InChIKey is DEWZAYIRRFDONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-4-5-6-7-8-9-20-11-12(14(18)22)10-13(20)21-16(24)19-15(23)17(21,2)3/h12-13H,4-11H2,1-3H3,(H2,18,22)(H,19,23,24).
What are the key properties of 5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-heptylpyrrolidine-3-carboxamide?
5-(5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)-1-heptylpyrrolidine-3-carboxamide has a molecular weight of 354.52 g/mol, XLogP of 1.59, 8 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-heptylpyrrolidine-3-carboxamide is sourced from PubChem (CID 87593657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).