methyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate

C23H22N2O2S3 — CID 4061884

IUPACmethyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(=S)Nc2cccc(SC)c2)c1
InChIInChI=1S/C23H22N2O2S3/c1-15-7-10-18(11-8-15)30-21-12-9-16(22(26)27-2)13-20(21)25-23(28)24-17-5-4-6-19(14-17)29-3/h4-14H,1-3H3,(H2,24,25,28)
InChIKeyTZPCUKGXDDADEL-UHFFFAOYSA-N
MW454.64 g/mol
LogP6.46
Rot. Bonds6

About methyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate

methyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate (PubChem CID 4061884) has the molecular formula C23H22N2O2S3 and a molecular weight of 454.64 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate
PubChem CID4061884
Molecular FormulaC23H22N2O2S3
Molecular Weight454.64 g/mol
Exact Mass454.08
IUPAC Namemethyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(=S)Nc2cccc(SC)c2)c1
InChIInChI=1S/C23H22N2O2S3/c1-15-7-10-18(11-8-15)30-21-12-9-16(22(26)27-2)13-20(21)25-23(28)24-17-5-4-6-19(14-17)29-3/h4-14H,1-3H3,(H2,24,25,28)
InChIKeyTZPCUKGXDDADEL-UHFFFAOYSA-N
XLogP6.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate with MolForge

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Related Compounds

dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 53489039
methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate
CID 3681251
methyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 141142910
dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108520101
1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489029
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212
methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate
CID 46627843
1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53364887
(2S)-2-(4-methylphenyl)sulfanyl-N-(3-methylsulfanylphenyl)propanamide
CID 951511
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19677688
methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate
CID 19316658

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate (CID 4061884) is methyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate is COC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(=S)Nc2cccc(SC)c2)c1.
What is the InChIKey of methyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate?
The InChIKey is TZPCUKGXDDADEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S3/c1-15-7-10-18(11-8-15)30-21-12-9-16(22(26)27-2)13-20(21)25-23(28)24-17-5-4-6-19(14-17)29-3/h4-14H,1-3H3,(H2,24,25,28).
What are the key properties of methyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate?
methyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate has a molecular weight of 454.64 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 4061884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).