ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate

C18H26N2O2S2 — CID 100602892

IUPACethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCCSC2CCCCC2)c1
InChIInChI=1S/C18H26N2O2S2/c1-2-22-17(21)14-7-6-8-15(13-14)20-18(23)19-11-12-24-16-9-4-3-5-10-16/h6-8,13,16H,2-5,9-12H2,1H3,(H2,19,20,23)
InChIKeyNHUYDMIYCZQHPS-UHFFFAOYSA-N
MW366.55 g/mol
LogP4.22
Rot. Bonds7

About ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate

ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate (PubChem CID 100602892) has the molecular formula C18H26N2O2S2 and a molecular weight of 366.55 g/mol. Its IUPAC name is ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate
PubChem CID100602892
Molecular FormulaC18H26N2O2S2
Molecular Weight366.55 g/mol
Exact Mass366.14
IUPAC Nameethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCCSC2CCCCC2)c1
InChIInChI=1S/C18H26N2O2S2/c1-2-22-17(21)14-7-6-8-15(13-14)20-18(23)19-11-12-24-16-9-4-3-5-10-16/h6-8,13,16H,2-5,9-12H2,1H3,(H2,19,20,23)
InChIKeyNHUYDMIYCZQHPS-UHFFFAOYSA-N
XLogP4.22
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 54.22
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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Related Compounds

1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea
CID 100689137
ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100587277
ethyl 3-(3-cyclopentylpropanoylamino)benzoate
CID 837279
ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623987
ethyl 3-(cyclobutylcarbamoylamino)benzoate
CID 3737149
1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea
CID 100689537
ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate
CID 100742115
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate
CID 3869114
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate
CID 100700651
ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate
CID 23735790

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate (CID 100602892) is ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate is CCOC(=O)c1cccc(NC(=S)NCCSC2CCCCC2)c1.
What is the InChIKey of ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate?
The InChIKey is NHUYDMIYCZQHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S2/c1-2-22-17(21)14-7-6-8-15(13-14)20-18(23)19-11-12-24-16-9-4-3-5-10-16/h6-8,13,16H,2-5,9-12H2,1H3,(H2,19,20,23).
What are the key properties of ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate?
ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate has a molecular weight of 366.55 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate is sourced from PubChem (CID 100602892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).