diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate

C17H25N3O4S2 — CID 19653825

IUPACdiethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)N2CCN(C)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C17H25N3O4S2/c1-5-23-15(21)12-11(3)13(16(22)24-6-2)26-14(12)18-17(25)20-9-7-19(4)8-10-20/h5-10H2,1-4H3,(H,18,25)
InChIKeyPKMWIKLDGKSQKW-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.35
Rot. Bonds5

About diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 19653825) has the molecular formula C17H25N3O4S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
PubChem CID19653825
Molecular FormulaC17H25N3O4S2
Molecular Weight399.54 g/mol
Exact Mass399.13
IUPAC Namediethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)N2CCN(C)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C17H25N3O4S2/c1-5-23-15(21)12-11(3)13(16(22)24-6-2)26-14(12)18-17(25)20-9-7-19(4)8-10-20/h5-10H2,1-4H3,(H,18,25)
InChIKeyPKMWIKLDGKSQKW-UHFFFAOYSA-N
XLogP2.35
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653824
diethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 2211477
diethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19655152
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19711698
diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 11537799
ethyl 6-methyl-2-[(4-methylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 25021037
ethyl 2-(butanoylamino)-4-methyl-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17062357
diethyl 3-methyl-5-(3-morpholin-4-ylpropanoylamino)thiophene-2,4-dicarboxylate
CID 1182906
ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 10716271
diethyl 3-methyl-5-[[2-(4-methylsulfonylphenyl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 41139588
diethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2171781

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate (CID 19653825) is diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)N2CCN(C)CC2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is PKMWIKLDGKSQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S2/c1-5-23-15(21)12-11(3)13(16(22)24-6-2)26-14(12)18-17(25)20-9-7-19(4)8-10-20/h5-10H2,1-4H3,(H,18,25).
What are the key properties of diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 399.54 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19653825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).