methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate

C18H19ClN2O2S — CID 133215286

IUPACmethyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cc(NC(=S)NC(C)c2ccc(C)cc2)ccc1Cl
InChIInChI=1S/C18H19ClN2O2S/c1-11-4-6-13(7-5-11)12(2)20-18(24)21-14-8-9-16(19)15(10-14)17(22)23-3/h4-10,12H,1-3H3,(H2,20,21,24)
InChIKeyAQGCFYWPOZZBLQ-UHFFFAOYSA-N
MW362.88 g/mol
LogP4.48
Rot. Bonds4

About methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate

methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate (PubChem CID 133215286) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
PubChem CID133215286
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Namemethyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cc(NC(=S)NC(C)c2ccc(C)cc2)ccc1Cl
InChIInChI=1S/C18H19ClN2O2S/c1-11-4-6-13(7-5-11)12(2)20-18(24)21-14-8-9-16(19)15(10-14)17(22)23-3/h4-10,12H,1-3H3,(H2,20,21,24)
InChIKeyAQGCFYWPOZZBLQ-UHFFFAOYSA-N
XLogP4.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 54.48
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

methyl 2-chloro-5-[[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100725722
ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215297
methyl 2-chloro-5-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethylcarbamothioylamino]benzoate
CID 133155064
ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100661155
methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649878
methyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate
CID 55556906
ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate
CID 133197031
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate
CID 100654806
methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100706696
methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate
CID 43778955
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 78752939

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate (CID 133215286) is methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate is COC(=O)c1cc(NC(=S)NC(C)c2ccc(C)cc2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate?
The InChIKey is AQGCFYWPOZZBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c1-11-4-6-13(7-5-11)12(2)20-18(24)21-14-8-9-16(19)15(10-14)17(22)23-3/h4-10,12H,1-3H3,(H2,20,21,24).
What are the key properties of methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate?
methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate has a molecular weight of 362.88 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 133215286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).