dimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate

C19H20N2O4S — CID 46506395

IUPACdimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=S)N(C)Cc2ccccc2)c1
InChIInChI=1S/C19H20N2O4S/c1-21(12-13-7-5-4-6-8-13)19(26)20-16-11-14(17(22)24-2)9-10-15(16)18(23)25-3/h4-11H,12H2,1-3H3,(H,20,26)
InChIKeyBUKUTAAUHOJGFP-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.09
Rot. Bonds5

About dimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate (PubChem CID 46506395) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is dimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate
PubChem CID46506395
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Namedimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=S)N(C)Cc2ccccc2)c1
InChIInChI=1S/C19H20N2O4S/c1-21(12-13-7-5-4-6-8-13)19(26)20-16-11-14(17(22)24-2)9-10-15(16)18(23)25-3/h4-11H,12H2,1-3H3,(H,20,26)
InChIKeyBUKUTAAUHOJGFP-UHFFFAOYSA-N
XLogP3.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[[2-[benzyl(methyl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108518763
dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate
CID 40720432
dimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
CID 46506367
2-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoic acid
CID 7209741
dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 8901831
dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110688899
methyl 4-[[2-[benzyl(methyl)amino]-2-oxoacetyl]amino]benzoate
CID 108518797
4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42898779
methyl 4-[[3-[benzyl(methyl)amino]-3-oxopropanoyl]amino]benzoate
CID 108946152
dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate
CID 108884661
dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 110697209
dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
CID 2287584

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate (CID 46506395) is dimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=S)N(C)Cc2ccccc2)c1.
What is the InChIKey of dimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is BUKUTAAUHOJGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-21(12-13-7-5-4-6-8-13)19(26)20-16-11-14(17(22)24-2)9-10-15(16)18(23)25-3/h4-11H,12H2,1-3H3,(H,20,26).
What are the key properties of dimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 372.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 46506395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).