methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate

C21H24ClN3O2S — CID 133216231

IUPACmethyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)NC(C)c2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C21H24ClN3O2S/c1-14(15-5-8-17(9-6-15)25-11-3-4-12-25)23-21(28)24-19-13-16(20(26)27-2)7-10-18(19)22/h5-10,13-14H,3-4,11-12H2,1-2H3,(H2,23,24,28)
InChIKeyFGGDTIICNZLDAG-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.77
Rot. Bonds5

About methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate

methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate (PubChem CID 133216231) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
PubChem CID133216231
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Namemethyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)NC(C)c2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C21H24ClN3O2S/c1-14(15-5-8-17(9-6-15)25-11-3-4-12-25)23-21(28)24-19-13-16(20(26)27-2)7-10-18(19)22/h5-10,13-14H,3-4,11-12H2,1-2H3,(H2,23,24,28)
InChIKeyFGGDTIICNZLDAG-UHFFFAOYSA-N
XLogP4.77
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100764144
methyl 2-chloro-5-[[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100725722
methyl 4-chloro-3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646448
methyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate
CID 133215247
methyl 4-chloro-3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646435
methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583476
methyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729839
ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
CID 133154998
1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154958
methyl 2-chloro-5-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethylcarbamothioylamino]benzoate
CID 133155064
methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate
CID 100749245
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714839

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate (CID 133216231) is methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=S)NC(C)c2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate?
The InChIKey is FGGDTIICNZLDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-14(15-5-8-17(9-6-15)25-11-3-4-12-25)23-21(28)24-19-13-16(20(26)27-2)7-10-18(19)22/h5-10,13-14H,3-4,11-12H2,1-2H3,(H2,23,24,28).
What are the key properties of methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate?
methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate has a molecular weight of 417.96 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 133216231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).