ethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate

C23H26Cl2N2O2S — CID 100770772

IUPACethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=S)NC2(CCc3ccc(Cl)cc3)CCCC2)ccc1Cl
InChIInChI=1S/C23H26Cl2N2O2S/c1-2-29-21(28)19-15-18(9-10-20(19)25)26-22(30)27-23(12-3-4-13-23)14-11-16-5-7-17(24)8-6-16/h5-10,15H,2-4,11-14H2,1H3,(H2,26,27,30)
InChIKeyBTCZXKGUBKASJV-UHFFFAOYSA-N
MW465.45 g/mol
LogP6.40
Rot. Bonds7

About ethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate

ethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate (PubChem CID 100770772) has the molecular formula C23H26Cl2N2O2S and a molecular weight of 465.45 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
PubChem CID100770772
Molecular FormulaC23H26Cl2N2O2S
Molecular Weight465.45 g/mol
Exact Mass464.11
IUPAC Nameethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=S)NC2(CCc3ccc(Cl)cc3)CCCC2)ccc1Cl
InChIInChI=1S/C23H26Cl2N2O2S/c1-2-29-21(28)19-15-18(9-10-20(19)25)26-22(30)27-23(12-3-4-13-23)14-11-16-5-7-17(24)8-6-16/h5-10,15H,2-4,11-14H2,1H3,(H2,26,27,30)
InChIKeyBTCZXKGUBKASJV-UHFFFAOYSA-N
XLogP6.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 56.40
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 2-chloro-4-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100770883
ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate
CID 100589294
ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate
CID 100770740
methyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100769833
1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-pyridin-4-ylthiourea
CID 100772553
ethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate
CID 100770236
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
ethyl 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591636
ethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate
CID 100770838
ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
CID 100609315
1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100772253
1-(3-chloro-4-methoxyphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea
CID 100767770

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate (CID 100770772) is ethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate is CCOC(=O)c1cc(NC(=S)NC2(CCc3ccc(Cl)cc3)CCCC2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate?
The InChIKey is BTCZXKGUBKASJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O2S/c1-2-29-21(28)19-15-18(9-10-20(19)25)26-22(30)27-23(12-3-4-13-23)14-11-16-5-7-17(24)8-6-16/h5-10,15H,2-4,11-14H2,1H3,(H2,26,27,30).
What are the key properties of ethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate?
ethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate has a molecular weight of 465.45 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100770772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).