methyl 6-(2-carbamothioylpyrrol-1-yl)pyrazine-2-carboxylate

C11H10N4O2S — CID 114654360

IUPACmethyl 6-(2-carbamothioylpyrrol-1-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(-n2cccc2C(N)=S)n1
InChIInChI=1S/C11H10N4O2S/c1-17-11(16)7-5-13-6-9(14-7)15-4-2-3-8(15)10(12)18/h2-6H,1H3,(H2,12,18)
InChIKeyYJSSGKYEGPBEEZ-UHFFFAOYSA-N
MW262.29 g/mol
LogP0.69
Rot. Bonds3

About methyl 6-(2-carbamothioylpyrrol-1-yl)pyrazine-2-carboxylate

methyl 6-(2-carbamothioylpyrrol-1-yl)pyrazine-2-carboxylate (PubChem CID 114654360) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is methyl 6-(2-carbamothioylpyrrol-1-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-carbamothioylpyrrol-1-yl)pyrazine-2-carboxylate
PubChem CID114654360
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Namemethyl 6-(2-carbamothioylpyrrol-1-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(-n2cccc2C(N)=S)n1
InChIInChI=1S/C11H10N4O2S/c1-17-11(16)7-5-13-6-9(14-7)15-4-2-3-8(15)10(12)18/h2-6H,1H3,(H2,12,18)
InChIKeyYJSSGKYEGPBEEZ-UHFFFAOYSA-N
XLogP0.69
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.69
H-Bond Donors ≤ 51
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 6-(2-carbamothioylpyrrol-1-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(2-carbamothioylpyrrol-1-yl)pyrazine-2-carboxylate (CID 114654360) is methyl 6-(2-carbamothioylpyrrol-1-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(2-carbamothioylpyrrol-1-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(2-carbamothioylpyrrol-1-yl)pyrazine-2-carboxylate is COC(=O)c1cncc(-n2cccc2C(N)=S)n1.
What is the InChIKey of methyl 6-(2-carbamothioylpyrrol-1-yl)pyrazine-2-carboxylate?
The InChIKey is YJSSGKYEGPBEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-17-11(16)7-5-13-6-9(14-7)15-4-2-3-8(15)10(12)18/h2-6H,1H3,(H2,12,18).
What are the key properties of methyl 6-(2-carbamothioylpyrrol-1-yl)pyrazine-2-carboxylate?
methyl 6-(2-carbamothioylpyrrol-1-yl)pyrazine-2-carboxylate has a molecular weight of 262.29 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-carbamothioylpyrrol-1-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 114654360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).