methyl 6-(4-carbamothioyl-N-methylanilino)pyrazine-2-carboxylate

C14H14N4O2S — CID 66455881

IUPACmethyl 6-(4-carbamothioyl-N-methylanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(N(C)c2ccc(C(N)=S)cc2)n1
InChIInChI=1S/C14H14N4O2S/c1-18(10-5-3-9(4-6-10)13(15)21)12-8-16-7-11(17-12)14(19)20-2/h3-8H,1-2H3,(H2,15,21)
InChIKeyCTGIGICSCVBDTI-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.67
Rot. Bonds4

About methyl 6-(4-carbamothioyl-N-methylanilino)pyrazine-2-carboxylate

methyl 6-(4-carbamothioyl-N-methylanilino)pyrazine-2-carboxylate (PubChem CID 66455881) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is methyl 6-(4-carbamothioyl-N-methylanilino)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-carbamothioyl-N-methylanilino)pyrazine-2-carboxylate
PubChem CID66455881
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Namemethyl 6-(4-carbamothioyl-N-methylanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(N(C)c2ccc(C(N)=S)cc2)n1
InChIInChI=1S/C14H14N4O2S/c1-18(10-5-3-9(4-6-10)13(15)21)12-8-16-7-11(17-12)14(19)20-2/h3-8H,1-2H3,(H2,15,21)
InChIKeyCTGIGICSCVBDTI-UHFFFAOYSA-N
XLogP1.67
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.67
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-(4-carbamothioyl-N-methylanilino)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(4-carbamothioyl-N-methylanilino)pyrazine-2-carboxylate (CID 66455881) is methyl 6-(4-carbamothioyl-N-methylanilino)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(4-carbamothioyl-N-methylanilino)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(4-carbamothioyl-N-methylanilino)pyrazine-2-carboxylate is COC(=O)c1cncc(N(C)c2ccc(C(N)=S)cc2)n1.
What is the InChIKey of methyl 6-(4-carbamothioyl-N-methylanilino)pyrazine-2-carboxylate?
The InChIKey is CTGIGICSCVBDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-18(10-5-3-9(4-6-10)13(15)21)12-8-16-7-11(17-12)14(19)20-2/h3-8H,1-2H3,(H2,15,21).
What are the key properties of methyl 6-(4-carbamothioyl-N-methylanilino)pyrazine-2-carboxylate?
methyl 6-(4-carbamothioyl-N-methylanilino)pyrazine-2-carboxylate has a molecular weight of 302.36 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-carbamothioyl-N-methylanilino)pyrazine-2-carboxylate is sourced from PubChem (CID 66455881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).