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

C13H15ClN4O2S2 — CID 2211484

IUPACmethyl 2-[2-(4-chloropyrazol-1-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)NCCn1cc(Cl)cn1
InChIInChI=1S/C13H15ClN4O2S2/c1-8-5-10(12(19)20-2)11(22-8)17-13(21)15-3-4-18-7-9(14)6-16-18/h5-7H,3-4H2,1-2H3,(H2,15,17,21)
InChIKeyGFGZEKQRKDCWNC-UHFFFAOYSA-N
MW358.88 g/mol
LogP2.68
Rot. Bonds5

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

methyl 2-[2-(4-chloropyrazol-1-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate (PubChem CID 2211484) has the molecular formula C13H15ClN4O2S2 and a molecular weight of 358.88 g/mol. Its IUPAC name is methyl 2-[2-(4-chloropyrazol-1-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chloropyrazol-1-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate
PubChem CID2211484
Molecular FormulaC13H15ClN4O2S2
Molecular Weight358.88 g/mol
Exact Mass358.03
IUPAC Namemethyl 2-[2-(4-chloropyrazol-1-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)NCCn1cc(Cl)cn1
InChIInChI=1S/C13H15ClN4O2S2/c1-8-5-10(12(19)20-2)11(22-8)17-13(21)15-3-4-18-7-9(14)6-16-18/h5-7H,3-4H2,1-2H3,(H2,15,17,21)
InChIKeyGFGZEKQRKDCWNC-UHFFFAOYSA-N
XLogP2.68
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.88
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl 2-[2-(4-chloropyrazol-1-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-(4-chloropyrazol-1-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate (CID 2211484) is methyl 2-[2-(4-chloropyrazol-1-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-chloropyrazol-1-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-(4-chloropyrazol-1-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)NCCn1cc(Cl)cn1.
What is the InChIKey of methyl 2-[2-(4-chloropyrazol-1-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is GFGZEKQRKDCWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S2/c1-8-5-10(12(19)20-2)11(22-8)17-13(21)15-3-4-18-7-9(14)6-16-18/h5-7H,3-4H2,1-2H3,(H2,15,17,21).
What are the key properties of methyl 2-[2-(4-chloropyrazol-1-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate?
methyl 2-[2-(4-chloropyrazol-1-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 358.88 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chloropyrazol-1-yl)ethylcarbamothioylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 2211484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).