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

C18H19ClN2O3S — CID 133215247

IUPACmethyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)NC(C)c2ccc(OC)cc2)c1
InChIInChI=1S/C18H19ClN2O3S/c1-11(12-4-7-14(23-2)8-5-12)20-18(25)21-16-10-13(17(22)24-3)6-9-15(16)19/h4-11H,1-3H3,(H2,20,21,25)
InChIKeyVFGLCUDHYUEQKI-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.18
Rot. Bonds5

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

methyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate (PubChem CID 133215247) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is methyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate
PubChem CID133215247
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Namemethyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)NC(C)c2ccc(OC)cc2)c1
InChIInChI=1S/C18H19ClN2O3S/c1-11(12-4-7-14(23-2)8-5-12)20-18(25)21-16-10-13(17(22)24-3)6-9-15(16)19/h4-11H,1-3H3,(H2,20,21,25)
InChIKeyVFGLCUDHYUEQKI-UHFFFAOYSA-N
XLogP4.18
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100580225
methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
CID 133216231
methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100764144
ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215252
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 98667710
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate
CID 100729629
methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
CID 43876416
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 28574112

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate (CID 133215247) is methyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=S)NC(C)c2ccc(OC)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate?
The InChIKey is VFGLCUDHYUEQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-11(12-4-7-14(23-2)8-5-12)20-18(25)21-16-10-13(17(22)24-3)6-9-15(16)19/h4-11H,1-3H3,(H2,20,21,25).
What are the key properties of methyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate?
methyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate has a molecular weight of 378.88 g/mol, XLogP of 4.18, 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-methoxyphenyl)ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 133215247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).