diethyl 5-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

C18H24N4O4S2 — CID 2209242

IUPACdiethyl 5-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NCc2cc(C)n(C)n2)c(C(=O)OCC)c1C
InChIInChI=1S/C18H24N4O4S2/c1-6-25-16(23)13-11(4)14(17(24)26-7-2)28-15(13)20-18(27)19-9-12-8-10(3)22(5)21-12/h8H,6-7,9H2,1-5H3,(H2,19,20,27)
InChIKeyFUUJDHJWRJTRTJ-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.94
Rot. Bonds7

About diethyl 5-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2209242) has the molecular formula C18H24N4O4S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is diethyl 5-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2209242
Molecular FormulaC18H24N4O4S2
Molecular Weight424.55 g/mol
Exact Mass424.12
IUPAC Namediethyl 5-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NCc2cc(C)n(C)n2)c(C(=O)OCC)c1C
InChIInChI=1S/C18H24N4O4S2/c1-6-25-16(23)13-11(4)14(17(24)26-7-2)28-15(13)20-18(27)19-9-12-8-10(3)22(5)21-12/h8H,6-7,9H2,1-5H3,(H2,19,20,27)
InChIKeyFUUJDHJWRJTRTJ-UHFFFAOYSA-N
XLogP2.94
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (CID 2209242) is diethyl 5-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)NCc2cc(C)n(C)n2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is FUUJDHJWRJTRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S2/c1-6-25-16(23)13-11(4)14(17(24)26-7-2)28-15(13)20-18(27)19-9-12-8-10(3)22(5)21-12/h8H,6-7,9H2,1-5H3,(H2,19,20,27).
What are the key properties of diethyl 5-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 424.55 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2209242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).