methyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate

C19H21ClN2O2S — CID 100612062

IUPACmethyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)NCCCc2ccc(C)cc2)c1
InChIInChI=1S/C19H21ClN2O2S/c1-13-5-7-14(8-6-13)4-3-11-21-19(25)22-17-12-15(18(23)24-2)9-10-16(17)20/h5-10,12H,3-4,11H2,1-2H3,(H2,21,22,25)
InChIKeyYVCMZHPPBUBVCW-UHFFFAOYSA-N
MW376.91 g/mol
LogP4.35
Rot. Bonds6

About methyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate

methyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate (PubChem CID 100612062) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is methyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate
PubChem CID100612062
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Namemethyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)NCCCc2ccc(C)cc2)c1
InChIInChI=1S/C19H21ClN2O2S/c1-13-5-7-14(8-6-13)4-3-11-21-19(25)22-17-12-15(18(23)24-2)9-10-16(17)20/h5-10,12H,3-4,11H2,1-2H3,(H2,21,22,25)
InChIKeyYVCMZHPPBUBVCW-UHFFFAOYSA-N
XLogP4.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate
CID 100630725
methyl 4-chloro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759147
methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 92512411
methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate
CID 108989193
methyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100769833
methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999940
methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate
CID 43784636
methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate
CID 3693227
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
CID 100588652
methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate
CID 100749245
methyl 4-chloro-3-[(2,5-dimethylphenyl)methylamino]benzoate
CID 63441956
methyl 4-chloro-3-[[2-[[2-(4-fluorophenyl)acetyl]amino]acetyl]amino]benzoate
CID 113000016

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate (CID 100612062) is methyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=S)NCCCc2ccc(C)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate?
The InChIKey is YVCMZHPPBUBVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-13-5-7-14(8-6-13)4-3-11-21-19(25)22-17-12-15(18(23)24-2)9-10-16(17)20/h5-10,12H,3-4,11H2,1-2H3,(H2,21,22,25).
What are the key properties of methyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate?
methyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate has a molecular weight of 376.91 g/mol, XLogP of 4.35, 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-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate is sourced from PubChem (CID 100612062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).