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

C15H21N3O4S2 — CID 19653824

IUPACdimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)N2CCN(C)CC2)c(C(=O)OC)c1C
InChIInChI=1S/C15H21N3O4S2/c1-9-10(13(19)21-3)12(24-11(9)14(20)22-4)16-15(23)18-7-5-17(2)6-8-18/h5-8H2,1-4H3,(H,16,23)
InChIKeyKZVXHRZQXFENGP-UHFFFAOYSA-N
MW371.48 g/mol
LogP1.57
Rot. Bonds3

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

dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 19653824) has the molecular formula C15H21N3O4S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
PubChem CID19653824
Molecular FormulaC15H21N3O4S2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC Namedimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)N2CCN(C)CC2)c(C(=O)OC)c1C
InChIInChI=1S/C15H21N3O4S2/c1-9-10(13(19)21-3)12(24-11(9)14(20)22-4)16-15(23)18-7-5-17(2)6-8-18/h5-8H2,1-4H3,(H,16,23)
InChIKeyKZVXHRZQXFENGP-UHFFFAOYSA-N
XLogP1.57
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.57
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

diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653825
dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1246820
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate
CID 19653726
dimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 7605872
methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate
CID 19654582
diethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 2211477
methyl 4-methyl-2-(propanoylamino)-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17063743
methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 17377860
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27521018
methyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 26864304
dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 3332536
methyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19655060

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate (CID 19653824) is dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=S)N2CCN(C)CC2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is KZVXHRZQXFENGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S2/c1-9-10(13(19)21-3)12(24-11(9)14(20)22-4)16-15(23)18-7-5-17(2)6-8-18/h5-8H2,1-4H3,(H,16,23).
What are the key properties of dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 371.48 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19653824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).