methyl 2-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate

C15H20N4O2S2 — CID 2955454

IUPACmethyl 2-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)NC(C)c1cn(C)nc1C
InChIInChI=1S/C15H20N4O2S2/c1-8-6-11(14(20)21-5)13(23-8)17-15(22)16-9(2)12-7-19(4)18-10(12)3/h6-7,9H,1-5H3,(H2,16,17,22)
InChIKeyUEMFGYZRZLEAHJ-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.93
Rot. Bonds4

About methyl 2-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate

methyl 2-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate (PubChem CID 2955454) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is methyl 2-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate
PubChem CID2955454
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC Namemethyl 2-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)NC(C)c1cn(C)nc1C
InChIInChI=1S/C15H20N4O2S2/c1-8-6-11(14(20)21-5)13(23-8)17-15(22)16-9(2)12-7-19(4)18-10(12)3/h6-7,9H,1-5H3,(H2,16,17,22)
InChIKeyUEMFGYZRZLEAHJ-UHFFFAOYSA-N
XLogP2.93
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-3-carboxylate
CID 573359
methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 842132
Methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 1968518
methyl 5-(diethylcarbamoyl)-2-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)carbamothioyl}amino)-4-methylthiophene-3-carboxylate
CID 2206083
diethyl 3-methyl-5-{[(4-methyl-1H-pyrazol-1-yl)carbonothioyl]amino}-2,4-thiophenedicarboxylate
CID 2206274
methyl 2-{[(3-carbamoyl-1-ethyl-1H-pyrazol-4-yl)carbamothioyl]amino}-5-ethylthiophene-3-carboxylate
CID 2207242
diethyl 5-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]carbamothioyl}amino)-3-methylthiophene-2,4-dicarboxylate
CID 2209242
methyl 2-{[(5-carbamoyl-1-methyl-1H-pyrazol-4-yl)carbamothioyl]amino}-5-methylthiophene-3-carboxylate
CID 2209266
dimethyl 3-methyl-5-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}thiophene-2,4-dicarboxylate
CID 2211104
methyl 2-({[2-(4-chloro-1H-pyrazol-1-yl)ethyl]carbamothioyl}amino)-5-methylthiophene-3-carboxylate
CID 2211484
methyl 4-ethyl-5-methyl-2-{[(4-methyl-1H-pyrazol-1-yl)carbonothioyl]amino}thiophene-3-carboxylate
CID 2212575
methyl 2-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)carbamothioyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2957123

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate (CID 2955454) is methyl 2-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)NC(C)c1cn(C)nc1C.
What is the InChIKey of methyl 2-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is UEMFGYZRZLEAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-8-6-11(14(20)21-5)13(23-8)17-15(22)16-9(2)12-7-19(4)18-10(12)3/h6-7,9H,1-5H3,(H2,16,17,22).
What are the key properties of methyl 2-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate?
methyl 2-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 352.49 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 2955454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).