7-(3-methyl-5-octyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)heptanoic acid

C19H34N2O3S — CID 88724755

IUPAC7-(3-methyl-5-octyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)heptanoic acid
SMILESCCCCCCCCC1C(=O)N(C)C(=S)N1CCCCCCC(=O)O
InChIInChI=1S/C19H34N2O3S/c1-3-4-5-6-7-10-13-16-18(24)20(2)19(25)21(16)15-12-9-8-11-14-17(22)23/h16H,3-15H2,1-2H3,(H,22,23)
InChIKeyZCFQLRQVVMOZLU-UHFFFAOYSA-N
MW370.56 g/mol
LogP4.20
Rot. Bonds14

About 7-(3-methyl-5-octyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)heptanoic acid

7-(3-methyl-5-octyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)heptanoic acid (PubChem CID 88724755) has the molecular formula C19H34N2O3S and a molecular weight of 370.56 g/mol. Its IUPAC name is 7-(3-methyl-5-octyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-(3-methyl-5-octyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)heptanoic acid
PubChem CID88724755
Molecular FormulaC19H34N2O3S
Molecular Weight370.56 g/mol
Exact Mass370.23
IUPAC Name7-(3-methyl-5-octyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)heptanoic acid
SMILESCCCCCCCCC1C(=O)N(C)C(=S)N1CCCCCCC(=O)O
InChIInChI=1S/C19H34N2O3S/c1-3-4-5-6-7-10-13-16-18(24)20(2)19(25)21(16)15-12-9-8-11-14-17(22)23/h16H,3-15H2,1-2H3,(H,22,23)
InChIKeyZCFQLRQVVMOZLU-UHFFFAOYSA-N
XLogP4.20
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-butyl-1-heptylaziridin-2-one
CID 23178730
3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate
CID 58794732
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of 7-(3-methyl-5-octyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)heptanoic acid?
The IUPAC name of 7-(3-methyl-5-octyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)heptanoic acid (CID 88724755) is 7-(3-methyl-5-octyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)heptanoic acid.
What is the SMILES notation for 7-(3-methyl-5-octyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)heptanoic acid?
The canonical SMILES for 7-(3-methyl-5-octyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)heptanoic acid is CCCCCCCCC1C(=O)N(C)C(=S)N1CCCCCCC(=O)O.
What is the InChIKey of 7-(3-methyl-5-octyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)heptanoic acid?
The InChIKey is ZCFQLRQVVMOZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O3S/c1-3-4-5-6-7-10-13-16-18(24)20(2)19(25)21(16)15-12-9-8-11-14-17(22)23/h16H,3-15H2,1-2H3,(H,22,23).
What are the key properties of 7-(3-methyl-5-octyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)heptanoic acid?
7-(3-methyl-5-octyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)heptanoic acid has a molecular weight of 370.56 g/mol, XLogP of 4.20, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methyl-5-octyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)heptanoic acid is sourced from PubChem (CID 88724755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).