diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate

C19H22N2O4S2 — CID 19649307

IUPACdiethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NCc2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H22N2O4S2/c1-4-24-17(22)14-12(3)15(18(23)25-5-2)27-16(14)21-19(26)20-11-13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H2,20,21,26)
InChIKeyOKXOMBQOAJMBOO-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.90
Rot. Bonds7

About diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate

diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19649307) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
PubChem CID19649307
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Namediethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NCc2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H22N2O4S2/c1-4-24-17(22)14-12(3)15(18(23)25-5-2)27-16(14)21-19(26)20-11-13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H2,20,21,26)
InChIKeyOKXOMBQOAJMBOO-UHFFFAOYSA-N
XLogP3.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 126118149
diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 5026127
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 10544569
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17064615
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19677708
ethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 17061863
2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693754
ethyl (5R)-2-(benzylcarbamothioylamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1212795
diethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 17314533

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate (CID 19649307) is diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)NCc2ccccc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is OKXOMBQOAJMBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-4-24-17(22)14-12(3)15(18(23)25-5-2)27-16(14)21-19(26)20-11-13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H2,20,21,26).
What are the key properties of diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 406.53 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19649307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).