methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate

C19H21ClN2O2S2 — CID 100588652

IUPACmethyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NCCSCc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H21ClN2O2S2/c1-13-3-6-15(18(23)24-2)11-17(13)22-19(25)21-9-10-26-12-14-4-7-16(20)8-5-14/h3-8,11H,9-10,12H2,1-2H3,(H2,21,22,25)
InChIKeyYPJRWFIHDLCSQU-UHFFFAOYSA-N
MW408.98 g/mol
LogP4.65
Rot. Bonds7

About methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate

methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate (PubChem CID 100588652) has the molecular formula C19H21ClN2O2S2 and a molecular weight of 408.98 g/mol. Its IUPAC name is methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
PubChem CID100588652
Molecular FormulaC19H21ClN2O2S2
Molecular Weight408.98 g/mol
Exact Mass408.07
IUPAC Namemethyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NCCSCc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H21ClN2O2S2/c1-13-3-6-15(18(23)24-2)11-17(13)22-19(25)21-9-10-26-12-14-4-7-16(20)8-5-14/h3-8,11H,9-10,12H2,1-2H3,(H2,21,22,25)
InChIKeyYPJRWFIHDLCSQU-UHFFFAOYSA-N
XLogP4.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.98
LogP ≤ 54.65
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-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
CID 100604662
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100588812
methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 92512411
methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
CID 41498932
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea
CID 100588677
methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
CID 2968046
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
methyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate
CID 100612062
methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate
CID 8659740
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate
CID 100594655

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate (CID 100588652) is methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=S)NCCSCc2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate?
The InChIKey is YPJRWFIHDLCSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S2/c1-13-3-6-15(18(23)24-2)11-17(13)22-19(25)21-9-10-26-12-14-4-7-16(20)8-5-14/h3-8,11H,9-10,12H2,1-2H3,(H2,21,22,25).
What are the key properties of methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate?
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate has a molecular weight of 408.98 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate is sourced from PubChem (CID 100588652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).