methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate

C17H22N2O2S — CID 726367

IUPACmethyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NCCC2=CCCCC2)cc1
InChIInChI=1S/C17H22N2O2S/c1-21-16(20)14-7-9-15(10-8-14)19-17(22)18-12-11-13-5-3-2-4-6-13/h5,7-10H,2-4,6,11-12H2,1H3,(H2,18,19,22)
InChIKeySEOZFCANPOPHDT-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.65
Rot. Bonds5

About methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate

methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate (PubChem CID 726367) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate
PubChem CID726367
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Namemethyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NCCC2=CCCCC2)cc1
InChIInChI=1S/C17H22N2O2S/c1-21-16(20)14-7-9-15(10-8-14)19-17(22)18-12-11-13-5-3-2-4-6-13/h5,7-10H,2-4,6,11-12H2,1H3,(H2,18,19,22)
InChIKeySEOZFCANPOPHDT-UHFFFAOYSA-N
XLogP3.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 970844
methyl 5-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100567871
methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111209012
4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 27666318
methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate
CID 30500473
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 2140693
N-[2-(cyclohexen-1-yl)ethyl]-N'-(4-ethylphenyl)propanediamide
CID 108942962
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7364710
methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethoxy]benzoate
CID 7965089
ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108959419
methyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109166628
methyl 5-benzyl-2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19650287

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate?
The IUPAC name of methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate (CID 726367) is methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NCCC2=CCCCC2)cc1.
What is the InChIKey of methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate?
The InChIKey is SEOZFCANPOPHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-21-16(20)14-7-9-15(10-8-14)19-17(22)18-12-11-13-5-3-2-4-6-13/h5,7-10H,2-4,6,11-12H2,1H3,(H2,18,19,22).
What are the key properties of methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate?
methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate has a molecular weight of 318.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 726367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).