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

C15H20N2O5S — CID 12005424

IUPACdimethyl 2-[[ethyl(2-hydroxyethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate
SMILESCCN(CCO)C(=S)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C15H20N2O5S/c1-4-17(7-8-18)15(23)16-12-9-10(13(19)21-2)5-6-11(12)14(20)22-3/h5-6,9,18H,4,7-8H2,1-3H3,(H,16,23)
InChIKeySPOPRSWACOHEJV-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.27
Rot. Bonds6

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

dimethyl 2-[[ethyl(2-hydroxyethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate (PubChem CID 12005424) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is dimethyl 2-[[ethyl(2-hydroxyethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[ethyl(2-hydroxyethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate
PubChem CID12005424
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Namedimethyl 2-[[ethyl(2-hydroxyethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate
SMILESCCN(CCO)C(=S)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C15H20N2O5S/c1-4-17(7-8-18)15(23)16-12-9-10(13(19)21-2)5-6-11(12)14(20)22-3/h5-6,9,18H,4,7-8H2,1-3H3,(H,16,23)
InChIKeySPOPRSWACOHEJV-UHFFFAOYSA-N
XLogP1.27
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[ethyl(2-hydroxyethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[ethyl(2-hydroxyethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate (CID 12005424) is dimethyl 2-[[ethyl(2-hydroxyethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[ethyl(2-hydroxyethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[ethyl(2-hydroxyethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate is CCN(CCO)C(=S)Nc1cc(C(=O)OC)ccc1C(=O)OC.
What is the InChIKey of dimethyl 2-[[ethyl(2-hydroxyethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is SPOPRSWACOHEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-4-17(7-8-18)15(23)16-12-9-10(13(19)21-2)5-6-11(12)14(20)22-3/h5-6,9,18H,4,7-8H2,1-3H3,(H,16,23).
What are the key properties of dimethyl 2-[[ethyl(2-hydroxyethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[ethyl(2-hydroxyethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 340.40 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[ethyl(2-hydroxyethyl)carbamothioyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 12005424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).