ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate

C19H21ClN2O2S2 — CID 100587277

IUPACethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCCSCc2ccccc2Cl)c1
InChIInChI=1S/C19H21ClN2O2S2/c1-2-24-18(23)14-7-5-8-16(12-14)22-19(25)21-10-11-26-13-15-6-3-4-9-17(15)20/h3-9,12H,2,10-11,13H2,1H3,(H2,21,22,25)
InChIKeySDSJEHJEMGIYML-UHFFFAOYSA-N
MW408.98 g/mol
LogP4.74
Rot. Bonds8

About ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate

ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate (PubChem CID 100587277) has the molecular formula C19H21ClN2O2S2 and a molecular weight of 408.98 g/mol. Its IUPAC name is ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
PubChem CID100587277
Molecular FormulaC19H21ClN2O2S2
Molecular Weight408.98 g/mol
Exact Mass408.07
IUPAC Nameethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCCSCc2ccccc2Cl)c1
InChIInChI=1S/C19H21ClN2O2S2/c1-2-24-18(23)14-7-5-8-16(12-14)22-19(25)21-10-11-26-13-15-6-3-4-9-17(15)20/h3-9,12H,2,10-11,13H2,1H3,(H2,21,22,25)
InChIKeySDSJEHJEMGIYML-UHFFFAOYSA-N
XLogP4.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.98
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100695772
methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100622131
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate
CID 17284846
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100588812
ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate
CID 100602892
1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100587203
ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate
CID 17265637
ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate
CID 23735790
ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate
CID 19687773
ethyl 3-[(2,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 3759003
methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
CID 100749989

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate (CID 100587277) is ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)NCCSCc2ccccc2Cl)c1.
What is the InChIKey of ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate?
The InChIKey is SDSJEHJEMGIYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S2/c1-2-24-18(23)14-7-5-8-16(12-14)22-19(25)21-10-11-26-13-15-6-3-4-9-17(15)20/h3-9,12H,2,10-11,13H2,1H3,(H2,21,22,25).
What are the key properties of ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate?
ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate has a molecular weight of 408.98 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 100587277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).