methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate

C19H21ClN2O2S2 — CID 100695772

IUPACmethyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCCSCc2ccccc2Cl)c1
InChIInChI=1S/C19H21ClN2O2S2/c1-24-18(23)14-7-4-8-16(12-14)22-19(25)21-10-5-11-26-13-15-6-2-3-9-17(15)20/h2-4,6-9,12H,5,10-11,13H2,1H3,(H2,21,22,25)
InChIKeyCMIOINDCROMZPK-UHFFFAOYSA-N
MW408.98 g/mol
LogP4.74
Rot. Bonds8

About methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate

methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate (PubChem CID 100695772) has the molecular formula C19H21ClN2O2S2 and a molecular weight of 408.98 g/mol. Its IUPAC name is methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
PubChem CID100695772
Molecular FormulaC19H21ClN2O2S2
Molecular Weight408.98 g/mol
Exact Mass408.07
IUPAC Namemethyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCCSCc2ccccc2Cl)c1
InChIInChI=1S/C19H21ClN2O2S2/c1-24-18(23)14-7-4-8-16(12-14)22-19(25)21-10-5-11-26-13-15-6-2-3-9-17(15)20/h2-4,6-9,12H,5,10-11,13H2,1H3,(H2,21,22,25)
InChIKeyCMIOINDCROMZPK-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

ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100587277
methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100622131
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100588812
methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100697885
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
CID 100749989
1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100696168
methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100694598
methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate
CID 100702870
methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620973
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698016

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate?
The IUPAC name of methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate (CID 100695772) is methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NCCCSCc2ccccc2Cl)c1.
What is the InChIKey of methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate?
The InChIKey is CMIOINDCROMZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S2/c1-24-18(23)14-7-4-8-16(12-14)22-19(25)21-10-5-11-26-13-15-6-2-3-9-17(15)20/h2-4,6-9,12H,5,10-11,13H2,1H3,(H2,21,22,25).
What are the key properties of methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate?
methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]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 methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate is sourced from PubChem (CID 100695772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).