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

C16H19N3O4S2 — CID 2206274

IUPACdiethyl 3-methyl-5-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)n2cc(C)cn2)c(C(=O)OCC)c1C
InChIInChI=1S/C16H19N3O4S2/c1-5-22-14(20)11-10(4)12(15(21)23-6-2)25-13(11)18-16(24)19-8-9(3)7-17-19/h7-8H,5-6H2,1-4H3,(H,18,24)
InChIKeySKTGXLHOBUJARO-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.16
Rot. Bonds5

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

diethyl 3-methyl-5-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 2206274) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is diethyl 3-methyl-5-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
PubChem CID2206274
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Namediethyl 3-methyl-5-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)n2cc(C)cn2)c(C(=O)OCC)c1C
InChIInChI=1S/C16H19N3O4S2/c1-5-22-14(20)11-10(4)12(15(21)23-6-2)25-13(11)18-16(24)19-8-9(3)7-17-19/h7-8H,5-6H2,1-4H3,(H,18,24)
InChIKeySKTGXLHOBUJARO-UHFFFAOYSA-N
XLogP3.16
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 842132
2-ethyl 4-isopropyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001206
diethyl 5-{[3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001549
2-ethyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1770002
Diethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate
CID 2310181
Methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 1968518
2-methyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 6272498
diethyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001189
methyl 5-(diethylcarbamoyl)-2-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)carbamothioyl}amino)-4-methylthiophene-3-carboxylate
CID 2206083
methyl 2-amino-4-(1-methyl-1H-pyrazol-4-yl)thiophene-3-carboxylate
CID 52203030
diethyl 5-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]carbamothioyl}amino)-3-methylthiophene-2,4-dicarboxylate
CID 2209242
dimethyl 3-methyl-5-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}thiophene-2,4-dicarboxylate
CID 2211104

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-2,4-dicarboxylate (CID 2206274) is diethyl 3-methyl-5-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)n2cc(C)cn2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is SKTGXLHOBUJARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-5-22-14(20)11-10(4)12(15(21)23-6-2)25-13(11)18-16(24)19-8-9(3)7-17-19/h7-8H,5-6H2,1-4H3,(H,18,24).
What are the key properties of diethyl 3-methyl-5-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 381.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2206274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).