ethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate

C24H30N2O2S — CID 100770236

IUPACethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC2(CCc3ccccc3)CCCC2)c1C
InChIInChI=1S/C24H30N2O2S/c1-3-28-22(27)20-12-9-13-21(18(20)2)25-23(29)26-24(15-7-8-16-24)17-14-19-10-5-4-6-11-19/h4-6,9-13H,3,7-8,14-17H2,1-2H3,(H2,25,26,29)
InChIKeyAJWGTJDGDXGCKK-UHFFFAOYSA-N
MW410.58 g/mol
LogP5.40
Rot. Bonds7

About ethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate

ethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate (PubChem CID 100770236) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is ethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate
PubChem CID100770236
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Nameethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC2(CCc3ccccc3)CCCC2)c1C
InChIInChI=1S/C24H30N2O2S/c1-3-28-22(27)20-12-9-13-21(18(20)2)25-23(29)26-24(15-7-8-16-24)17-14-19-10-5-4-6-11-19/h4-6,9-13H,3,7-8,14-17H2,1-2H3,(H2,25,26,29)
InChIKeyAJWGTJDGDXGCKK-UHFFFAOYSA-N
XLogP5.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate
CID 100770230
ethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100770772
1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea
CID 100764895
ethyl 2-chloro-4-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100770883
ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
CID 100663642
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100606790
methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate
CID 100769038
ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595830
1-(3,5-dimethylphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea
CID 100765123
ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100681834
ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate
CID 100593634

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate (CID 100770236) is ethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)NC2(CCc3ccccc3)CCCC2)c1C.
What is the InChIKey of ethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate?
The InChIKey is AJWGTJDGDXGCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-3-28-22(27)20-12-9-13-21(18(20)2)25-23(29)26-24(15-7-8-16-24)17-14-19-10-5-4-6-11-19/h4-6,9-13H,3,7-8,14-17H2,1-2H3,(H2,25,26,29).
What are the key properties of ethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate?
ethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate has a molecular weight of 410.58 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100770236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).