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

C20H22N2O4S — CID 12005369

IUPACdimethyl 2-[[benzyl(ethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate
SMILESCCN(Cc1ccccc1)C(=S)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C20H22N2O4S/c1-4-22(13-14-8-6-5-7-9-14)20(27)21-17-12-15(18(23)25-2)10-11-16(17)19(24)26-3/h5-12H,4,13H2,1-3H3,(H,21,27)
InChIKeyCYTGEANCIIAFAK-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.48
Rot. Bonds6

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

dimethyl 2-[[benzyl(ethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate (PubChem CID 12005369) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is dimethyl 2-[[benzyl(ethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[benzyl(ethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate
PubChem CID12005369
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Namedimethyl 2-[[benzyl(ethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate
SMILESCCN(Cc1ccccc1)C(=S)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C20H22N2O4S/c1-4-22(13-14-8-6-5-7-9-14)20(27)21-17-12-15(18(23)25-2)10-11-16(17)19(24)26-3/h5-12H,4,13H2,1-3H3,(H,21,27)
InChIKeyCYTGEANCIIAFAK-UHFFFAOYSA-N
XLogP3.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[benzyl(ethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[benzyl(ethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate (CID 12005369) is dimethyl 2-[[benzyl(ethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[benzyl(ethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[benzyl(ethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate is CCN(Cc1ccccc1)C(=S)Nc1cc(C(=O)OC)ccc1C(=O)OC.
What is the InChIKey of dimethyl 2-[[benzyl(ethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is CYTGEANCIIAFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-4-22(13-14-8-6-5-7-9-14)20(27)21-17-12-15(18(23)25-2)10-11-16(17)19(24)26-3/h5-12H,4,13H2,1-3H3,(H,21,27).
What are the key properties of dimethyl 2-[[benzyl(ethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[benzyl(ethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[benzyl(ethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 12005369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).