7-[3-(3-cyclohexyl-3-hydroxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]heptanoic acid

C19H32N2O4S — CID 88798462

IUPAC7-[3-(3-cyclohexyl-3-hydroxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)NC(=S)N1CCC(O)C1CCCCC1
InChIInChI=1S/C19H32N2O4S/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)
InChIKeyRADWHZQSLQHQLF-UHFFFAOYSA-N
MW384.54 g/mol
LogP2.83
Rot. Bonds11

About 7-[3-(3-cyclohexyl-3-hydroxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]heptanoic acid

7-[3-(3-cyclohexyl-3-hydroxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]heptanoic acid (PubChem CID 88798462) has the molecular formula C19H32N2O4S and a molecular weight of 384.54 g/mol. Its IUPAC name is 7-[3-(3-cyclohexyl-3-hydroxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]heptanoic acid.

Molecular Properties

Compound Name7-[3-(3-cyclohexyl-3-hydroxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]heptanoic acid
PubChem CID88798462
Molecular FormulaC19H32N2O4S
Molecular Weight384.54 g/mol
Exact Mass384.21
IUPAC Name7-[3-(3-cyclohexyl-3-hydroxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)NC(=S)N1CCC(O)C1CCCCC1
InChIInChI=1S/C19H32N2O4S/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)
InChIKeyRADWHZQSLQHQLF-UHFFFAOYSA-N
XLogP2.83
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 52.83
H-Bond Donors ≤ 53
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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Related Compounds

7-[(4R)-3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
CID 11451483
7-[3-(3-cycloheptyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
CID 12788638
(E)-7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]hept-5-enoic acid
CID 12773649
6-[(4S)-3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]hexyl-ethylphosphinic acid
CID 11316009
8-cyclodecyl-8-hydroxyoctanoic acid
CID 150565467
7-[3-(2-cyclohexylsulfinylethyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
CID 10452755
7-[(4S)-3-[(3R)-3-cyclohexyl-3-hydroxybutyl]-2,5-dioxoimidazolidin-4-yl]heptanoic acid
CID 10385247
3-[3-[[3-(3-cyclopentyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]propanoic acid
CID 12788657
7-[3-(3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
CID 12788630
7-[(4R)-3-[(E)-(2-cyclohexyl-2-oxoethylidene)amino]-2,5-dioxoimidazolidin-4-yl]heptanoic acid
CID 177409084
7-[3-(3-hydroxy-4,4-dimethyl-5-phenylpentyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
CID 12773638
(2R)-1-[(3S)-3-cyclohexyl-3-hydroxypropyl]-5-oxopyrrolidine-2-carboxylic acid
CID 90878993

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-cyclohexyl-3-hydroxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]heptanoic acid?
The IUPAC name of 7-[3-(3-cyclohexyl-3-hydroxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]heptanoic acid (CID 88798462) is 7-[3-(3-cyclohexyl-3-hydroxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]heptanoic acid.
What is the SMILES notation for 7-[3-(3-cyclohexyl-3-hydroxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]heptanoic acid?
The canonical SMILES for 7-[3-(3-cyclohexyl-3-hydroxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]heptanoic acid is O=C(O)CCCCCCC1C(=O)NC(=S)N1CCC(O)C1CCCCC1.
What is the InChIKey of 7-[3-(3-cyclohexyl-3-hydroxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]heptanoic acid?
The InChIKey is RADWHZQSLQHQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O4S/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26).
What are the key properties of 7-[3-(3-cyclohexyl-3-hydroxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]heptanoic acid?
7-[3-(3-cyclohexyl-3-hydroxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]heptanoic acid has a molecular weight of 384.54 g/mol, XLogP of 2.83, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-cyclohexyl-3-hydroxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]heptanoic acid is sourced from PubChem (CID 88798462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).