diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

C17H27N3O4S2 — CID 19652035

IUPACdiethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NCCCN(C)C)c(C(=O)OCC)c1C
InChIInChI=1S/C17H27N3O4S2/c1-6-23-15(21)12-11(3)13(16(22)24-7-2)26-14(12)19-17(25)18-9-8-10-20(4)5/h6-10H2,1-5H3,(H2,18,19,25)
InChIKeyXNCWDXDKJDCAOX-UHFFFAOYSA-N
MW401.55 g/mol
LogP2.65
Rot. Bonds9

About diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19652035) has the molecular formula C17H27N3O4S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19652035
Molecular FormulaC17H27N3O4S2
Molecular Weight401.55 g/mol
Exact Mass401.14
IUPAC Namediethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NCCCN(C)C)c(C(=O)OCC)c1C
InChIInChI=1S/C17H27N3O4S2/c1-6-23-15(21)12-11(3)13(16(22)24-7-2)26-14(12)19-17(25)18-9-8-10-20(4)5/h6-10H2,1-5H3,(H2,18,19,25)
InChIKeyXNCWDXDKJDCAOX-UHFFFAOYSA-N
XLogP2.65
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652032
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 19652292
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19651259
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pentylcarbamothioylamino)thiophene-3-carboxylate
CID 19650752
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651349
diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 11537799
ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate
CID 8626438
diethyl 3-methyl-5-(6-methylheptan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 19652464
diethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate
CID 27522355
diethyl 5-[[2-[butyl(ethyl)amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 7673659

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19652035) is diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)NCCCN(C)C)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is XNCWDXDKJDCAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S2/c1-6-23-15(21)12-11(3)13(16(22)24-7-2)26-14(12)19-17(25)18-9-8-10-20(4)5/h6-10H2,1-5H3,(H2,18,19,25).
What are the key properties of diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 401.55 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19652035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).