S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]cyclohexyl] 2-methylpropanethioate

C23H41NO2S — CID 89475571

IUPACS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]cyclohexyl] 2-methylpropanethioate
SMILESCCC(CC)CC1(C(=O)NC2CCCCC2SC(=O)C(C)C)CCCCC1
InChIInChI=1S/C23H41NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h17-20H,5-16H2,1-4H3,(H,24,26)
InChIKeyVSPGOMQGNYIGEV-UHFFFAOYSA-N
MW395.65 g/mol
LogP6.11
Rot. Bonds8

About S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]cyclohexyl] 2-methylpropanethioate

S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]cyclohexyl] 2-methylpropanethioate (PubChem CID 89475571) has the molecular formula C23H41NO2S and a molecular weight of 395.65 g/mol. Its IUPAC name is S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]cyclohexyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]cyclohexyl] 2-methylpropanethioate
PubChem CID89475571
Molecular FormulaC23H41NO2S
Molecular Weight395.65 g/mol
Exact Mass395.29
IUPAC NameS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]cyclohexyl] 2-methylpropanethioate
SMILESCCC(CC)CC1(C(=O)NC2CCCCC2SC(=O)C(C)C)CCCCC1
InChIInChI=1S/C23H41NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h17-20H,5-16H2,1-4H3,(H,24,26)
InChIKeyVSPGOMQGNYIGEV-UHFFFAOYSA-N
XLogP6.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.65
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]cyclohexyl] 2-methylpropanethioate with MolForge

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Related Compounds

[2-(1-Adamantyl)-2-oxoethyl]-methyl-[3-(octylamino)-3-oxopropyl]sulfanium
CID 58841730
3,3,7,7-tetramethyl-N,N'-bis(2-propylsulfanylethyl)nonanediamide
CID 59929298
2-[1-(aminomethyl)cyclohexyl]-N-[3-(3-methylhexan-3-ylsulfanyl)propyl]acetamide
CID 71070383
2-[1-(aminomethyl)cyclohexyl]-N-[2-[(2R)-butan-2-yl]sulfanylethyl]acetamide
CID 71070455
2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide
CID 71071692
2-[1-(aminomethyl)cyclohexyl]-N-(3-tert-butylsulfanylpropyl)acetamide
CID 71071928
2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-methylbutan-2-ylsulfanyl)ethyl]acetamide
CID 71071929
2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(methylamino)-2-oxoethyl]sulfanylethyl]acetamide
CID 71071932
2-[1-(aminomethyl)cyclohexyl]-N-(2-butan-2-ylsulfanylethyl)acetamide
CID 78001154
4-(aminomethyl)-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide
CID 90126063
2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(cyclotetradecylamino)-2-oxoethyl]sulfanylethyl]acetamide
CID 90392281
2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide
CID 90392294

Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]cyclohexyl] 2-methylpropanethioate?
The IUPAC name of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]cyclohexyl] 2-methylpropanethioate (CID 89475571) is S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]cyclohexyl] 2-methylpropanethioate.
What is the SMILES notation for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]cyclohexyl] 2-methylpropanethioate?
The canonical SMILES for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]cyclohexyl] 2-methylpropanethioate is CCC(CC)CC1(C(=O)NC2CCCCC2SC(=O)C(C)C)CCCCC1.
What is the InChIKey of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]cyclohexyl] 2-methylpropanethioate?
The InChIKey is VSPGOMQGNYIGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h17-20H,5-16H2,1-4H3,(H,24,26).
What are the key properties of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]cyclohexyl] 2-methylpropanethioate?
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]cyclohexyl] 2-methylpropanethioate has a molecular weight of 395.65 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]cyclohexyl] 2-methylpropanethioate is sourced from PubChem (CID 89475571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).