dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate

C19H18N2O5S — CID 4941786

IUPACdimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)NC(=O)c2ccccc2C)cc(C(=O)OC)c1
InChIInChI=1S/C19H18N2O5S/c1-11-6-4-5-7-15(11)16(22)21-19(27)20-14-9-12(17(23)25-2)8-13(10-14)18(24)26-3/h4-10H,1-3H3,(H2,20,21,22,27)
InChIKeyLEENHBHVVWWGLH-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.70
Rot. Bonds4

About dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate

dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate (PubChem CID 4941786) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
PubChem CID4941786
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Namedimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)NC(=O)c2ccccc2C)cc(C(=O)OC)c1
InChIInChI=1S/C19H18N2O5S/c1-11-6-4-5-7-15(11)16(22)21-19(27)20-14-9-12(17(23)25-2)8-13(10-14)18(24)26-3/h4-10H,1-3H3,(H2,20,21,22,27)
InChIKeyLEENHBHVVWWGLH-UHFFFAOYSA-N
XLogP2.70
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.70
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

dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 17113848
butyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate
CID 2788311
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide
CID 4629267
2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089793
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide
CID 886248
2-methyl-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877997
ethane;methane;methyl 2-methylbenzoate
CID 168902289
3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28686854
2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide
CID 802099
N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 961064
N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 54791811
2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086820

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate (CID 4941786) is dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=S)NC(=O)c2ccccc2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate?
The InChIKey is LEENHBHVVWWGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-11-6-4-5-7-15(11)16(22)21-19(27)20-14-9-12(17(23)25-2)8-13(10-14)18(24)26-3/h4-10H,1-3H3,(H2,20,21,22,27).
What are the key properties of dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate has a molecular weight of 386.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4941786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).