ethyl 3-[cyclohexyl(phenylcarbamothioyl)amino]propanoate

C18H26N2O2S — CID 3950883

IUPACethyl 3-[cyclohexyl(phenylcarbamothioyl)amino]propanoate
SMILESCCOC(=O)CCN(C(=S)Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C18H26N2O2S/c1-2-22-17(21)13-14-20(16-11-7-4-8-12-16)18(23)19-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,19,23)
InChIKeyLWVNRDIXBONIFD-UHFFFAOYSA-N
MW334.49 g/mol
LogP3.97
Rot. Bonds6

About ethyl 3-[cyclohexyl(phenylcarbamothioyl)amino]propanoate

ethyl 3-[cyclohexyl(phenylcarbamothioyl)amino]propanoate (PubChem CID 3950883) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is ethyl 3-[cyclohexyl(phenylcarbamothioyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[cyclohexyl(phenylcarbamothioyl)amino]propanoate
PubChem CID3950883
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Nameethyl 3-[cyclohexyl(phenylcarbamothioyl)amino]propanoate
SMILESCCOC(=O)CCN(C(=S)Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C18H26N2O2S/c1-2-22-17(21)13-14-20(16-11-7-4-8-12-16)18(23)19-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,19,23)
InChIKeyLWVNRDIXBONIFD-UHFFFAOYSA-N
XLogP3.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[cyclohexyl(phenylcarbamothioyl)amino]propanoate?
The IUPAC name of ethyl 3-[cyclohexyl(phenylcarbamothioyl)amino]propanoate (CID 3950883) is ethyl 3-[cyclohexyl(phenylcarbamothioyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[cyclohexyl(phenylcarbamothioyl)amino]propanoate?
The canonical SMILES for ethyl 3-[cyclohexyl(phenylcarbamothioyl)amino]propanoate is CCOC(=O)CCN(C(=S)Nc1ccccc1)C1CCCCC1.
What is the InChIKey of ethyl 3-[cyclohexyl(phenylcarbamothioyl)amino]propanoate?
The InChIKey is LWVNRDIXBONIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-2-22-17(21)13-14-20(16-11-7-4-8-12-16)18(23)19-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,19,23).
What are the key properties of ethyl 3-[cyclohexyl(phenylcarbamothioyl)amino]propanoate?
ethyl 3-[cyclohexyl(phenylcarbamothioyl)amino]propanoate has a molecular weight of 334.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[cyclohexyl(phenylcarbamothioyl)amino]propanoate is sourced from PubChem (CID 3950883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).