methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate

C21H24ClN3O3S — CID 100764144

IUPACmethyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)N[C@@H](C)c2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C21H24ClN3O3S/c1-14(15-3-6-17(7-4-15)25-9-11-28-12-10-25)23-21(29)24-19-13-16(20(26)27-2)5-8-18(19)22/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,29)/t14-/m0/s1
InChIKeyARAAEEOKRSXCFX-AWEZNQCLSA-N
MW433.96 g/mol
LogP4.01
Rot. Bonds5

About methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate

methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate (PubChem CID 100764144) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate
PubChem CID100764144
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Namemethyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)N[C@@H](C)c2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C21H24ClN3O3S/c1-14(15-3-6-17(7-4-15)25-9-11-28-12-10-25)23-21(29)24-19-13-16(20(26)27-2)5-8-18(19)22/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,29)/t14-/m0/s1
InChIKeyARAAEEOKRSXCFX-AWEZNQCLSA-N
XLogP4.01
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
CID 133216231
methyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate
CID 133215247
methyl 4-chloro-3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646448
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
methyl 2-chloro-5-[[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100725722
3,4-dichloro-N-[1-(4-morpholin-4-ylphenyl)ethyl]benzamide
CID 48663587
ethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100764247
methyl 4-chloro-3-[(4-morpholin-4-ylpyridine-2-carbonyl)amino]benzoate
CID 109206683
methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate
CID 100749245
methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336341

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate (CID 100764144) is methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=S)N[C@@H](C)c2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate?
The InChIKey is ARAAEEOKRSXCFX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-14(15-3-6-17(7-4-15)25-9-11-28-12-10-25)23-21(29)24-19-13-16(20(26)27-2)5-8-18(19)22/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,29)/t14-/m0/s1.
What are the key properties of methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate?
methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate has a molecular weight of 433.96 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100764144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).