methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate

C19H20Cl2N2O2S2 — CID 100604662

IUPACmethyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NCCSCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C19H20Cl2N2O2S2/c1-12-6-7-13(18(24)25-2)10-17(12)23-19(26)22-8-9-27-11-14-15(20)4-3-5-16(14)21/h3-7,10H,8-9,11H2,1-2H3,(H2,22,23,26)
InChIKeyGSBWXMAEMCOXMF-UHFFFAOYSA-N
MW443.42 g/mol
LogP5.31
Rot. Bonds7

About methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate

methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate (PubChem CID 100604662) has the molecular formula C19H20Cl2N2O2S2 and a molecular weight of 443.42 g/mol. Its IUPAC name is methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
PubChem CID100604662
Molecular FormulaC19H20Cl2N2O2S2
Molecular Weight443.42 g/mol
Exact Mass442.03
IUPAC Namemethyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NCCSCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C19H20Cl2N2O2S2/c1-12-6-7-13(18(24)25-2)10-17(12)23-19(26)22-8-9-27-11-14-15(20)4-3-5-16(14)21/h3-7,10H,8-9,11H2,1-2H3,(H2,22,23,26)
InChIKeyGSBWXMAEMCOXMF-UHFFFAOYSA-N
XLogP5.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.31
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-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
CID 100588652
methyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate
CID 100605757
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100588812
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100695772
methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 92512411
methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate
CID 8659740
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100605109
ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100587277
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea
CID 100605542
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea
CID 100605201
methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 106816300

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate (CID 100604662) is methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=S)NCCSCc2c(Cl)cccc2Cl)c1.
What is the InChIKey of methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate?
The InChIKey is GSBWXMAEMCOXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O2S2/c1-12-6-7-13(18(24)25-2)10-17(12)23-19(26)22-8-9-27-11-14-15(20)4-3-5-16(14)21/h3-7,10H,8-9,11H2,1-2H3,(H2,22,23,26).
What are the key properties of methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate?
methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate has a molecular weight of 443.42 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate is sourced from PubChem (CID 100604662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).