methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate

C20H23ClN2O2S2 — CID 100694598

IUPACmethyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cc(NC(=S)NCCCSCc2cccc(C)c2)ccc1Cl
InChIInChI=1S/C20H23ClN2O2S2/c1-14-5-3-6-15(11-14)13-27-10-4-9-22-20(26)23-16-7-8-18(21)17(12-16)19(24)25-2/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H2,22,23,26)
InChIKeyJKJMODAWADMCIW-UHFFFAOYSA-N
MW423.00 g/mol
LogP5.04
Rot. Bonds8

About methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate

methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate (PubChem CID 100694598) has the molecular formula C20H23ClN2O2S2 and a molecular weight of 423.00 g/mol. Its IUPAC name is methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
PubChem CID100694598
Molecular FormulaC20H23ClN2O2S2
Molecular Weight423.00 g/mol
Exact Mass422.09
IUPAC Namemethyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cc(NC(=S)NCCCSCc2cccc(C)c2)ccc1Cl
InChIInChI=1S/C20H23ClN2O2S2/c1-14-5-3-6-15(11-14)13-27-10-4-9-22-20(26)23-16-7-8-18(21)17(12-16)19(24)25-2/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H2,22,23,26)
InChIKeyJKJMODAWADMCIW-UHFFFAOYSA-N
XLogP5.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.00
LogP ≤ 55.04
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 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100697885
1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100694071
methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100695772
methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100680536
1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea
CID 100694548
1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea
CID 100597037
methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620923
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100588812
1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 100691949
methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216767
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea
CID 100696249

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate (CID 100694598) is methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate is COC(=O)c1cc(NC(=S)NCCCSCc2cccc(C)c2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate?
The InChIKey is JKJMODAWADMCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S2/c1-14-5-3-6-15(11-14)13-27-10-4-9-22-20(26)23-16-7-8-18(21)17(12-16)19(24)25-2/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H2,22,23,26).
What are the key properties of methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate?
methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate has a molecular weight of 423.00 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate is sourced from PubChem (CID 100694598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).