dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate

C18H18N2O4S2 — CID 53489039

IUPACdimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)Nc2cccc(SC)c2)cc(C(=O)OC)c1
InChIInChI=1S/C18H18N2O4S2/c1-23-16(21)11-7-12(17(22)24-2)9-14(8-11)20-18(25)19-13-5-4-6-15(10-13)26-3/h4-10H,1-3H3,(H2,19,20,25)
InChIKeyWHBITGXTKPJAEQ-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.79
Rot. Bonds5

About dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate

dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate (PubChem CID 53489039) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
PubChem CID53489039
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Namedimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)Nc2cccc(SC)c2)cc(C(=O)OC)c1
InChIInChI=1S/C18H18N2O4S2/c1-23-16(21)11-7-12(17(22)24-2)9-14(8-11)20-18(25)19-13-5-4-6-15(10-13)26-3/h4-10H,1-3H3,(H2,19,20,25)
InChIKeyWHBITGXTKPJAEQ-UHFFFAOYSA-N
XLogP3.79
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489029
1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488867
methyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate
CID 4061884
dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108520101
methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate
CID 3681251
methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate
CID 46627843
1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 2439903
1-(4-fluoro-3-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488597
1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea
CID 53489024
(3-methylsulfanylphenyl)carbamothioic S-acid
CID 154169667
dimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 53489159
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489076

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate (CID 53489039) is dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=S)Nc2cccc(SC)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate?
The InChIKey is WHBITGXTKPJAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-23-16(21)11-7-12(17(22)24-2)9-14(8-11)20-18(25)19-13-5-4-6-15(10-13)26-3/h4-10H,1-3H3,(H2,19,20,25).
What are the key properties of dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate has a molecular weight of 390.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 53489039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).