methyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate

C22H24Cl2N2O2S — CID 100769833

IUPACmethyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)NC2(CCc3ccc(Cl)cc3)CCCC2)c1
InChIInChI=1S/C22H24Cl2N2O2S/c1-28-20(27)16-6-9-18(24)19(14-16)25-21(29)26-22(11-2-3-12-22)13-10-15-4-7-17(23)8-5-15/h4-9,14H,2-3,10-13H2,1H3,(H2,25,26,29)
InChIKeyBLETYJFOEWAYMS-UHFFFAOYSA-N
MW451.42 g/mol
LogP6.01
Rot. Bonds6

About methyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate

methyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate (PubChem CID 100769833) has the molecular formula C22H24Cl2N2O2S and a molecular weight of 451.42 g/mol. Its IUPAC name is methyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
PubChem CID100769833
Molecular FormulaC22H24Cl2N2O2S
Molecular Weight451.42 g/mol
Exact Mass450.09
IUPAC Namemethyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)NC2(CCc3ccc(Cl)cc3)CCCC2)c1
InChIInChI=1S/C22H24Cl2N2O2S/c1-28-20(27)16-6-9-18(24)19(14-16)25-21(29)26-22(11-2-3-12-22)13-10-15-4-7-17(23)8-5-15/h4-9,14H,2-3,10-13H2,1H3,(H2,25,26,29)
InChIKeyBLETYJFOEWAYMS-UHFFFAOYSA-N
XLogP6.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 56.01
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-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100770772
methyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate
CID 100768402
ethyl 2-chloro-4-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100770883
methyl 4-chloro-3-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]benzoate
CID 55338524
methyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate
CID 100612062
methyl 4-chloro-3-[[1-(4-chlorophenyl)cyclopropyl]carbamoylamino]benzoate
CID 113215518
methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate
CID 100630725
1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100772253
methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 100573422
methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate
CID 100749245
methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate
CID 43714769
methyl 4-chloro-3-[(1-phenylcyclobutanecarbonyl)amino]benzoate
CID 110438531

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate (CID 100769833) is methyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=S)NC2(CCc3ccc(Cl)cc3)CCCC2)c1.
What is the InChIKey of methyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate?
The InChIKey is BLETYJFOEWAYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O2S/c1-28-20(27)16-6-9-18(24)19(14-16)25-21(29)26-22(11-2-3-12-22)13-10-15-4-7-17(23)8-5-15/h4-9,14H,2-3,10-13H2,1H3,(H2,25,26,29).
What are the key properties of methyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate?
methyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate has a molecular weight of 451.42 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100769833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).