methyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate

C9H12N4O2S — CID 62683928

IUPACmethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate
SMILESCOC(=O)CN(C)c1nccnc1C(N)=S
InChIInChI=1S/C9H12N4O2S/c1-13(5-6(14)15-2)9-7(8(10)16)11-3-4-12-9/h3-4H,5H2,1-2H3,(H2,10,16)
InChIKeyAWVCXUCYACEMQK-UHFFFAOYSA-N
MW240.29 g/mol
LogP-0.28
Rot. Bonds4

About methyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate

methyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate (PubChem CID 62683928) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is methyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate
PubChem CID62683928
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Namemethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate
SMILESCOC(=O)CN(C)c1nccnc1C(N)=S
InChIInChI=1S/C9H12N4O2S/c1-13(5-6(14)15-2)9-7(8(10)16)11-3-4-12-9/h3-4H,5H2,1-2H3,(H2,10,16)
InChIKeyAWVCXUCYACEMQK-UHFFFAOYSA-N
XLogP-0.28
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate
CID 55103429
methyl 2-[(3-carbamothioylpyrazin-2-yl)-propylamino]acetate
CID 55102898
2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide
CID 62683608
2-[(3-carbamoylpyrazin-2-yl)-methylamino]acetic acid
CID 55102950
methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 60660073
2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide
CID 103102572
3-[methyl(pentyl)amino]pyrazine-2-carbothioamide
CID 62683933
ethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate
CID 62683273
3-[(2-methoxyphenyl)methyl-methylamino]pyrazine-2-carbothioamide
CID 62684959
ethyl 2-[(2-methoxy-2-oxoethyl)-methylamino]pyridine-3-carboxylate
CID 55037918
3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyrazine-2-carbothioamide
CID 63210825
methyl 2-[(6-aminoisoquinolin-1-yl)-methylamino]acetate
CID 82570177

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate?
The IUPAC name of methyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate (CID 62683928) is methyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate is COC(=O)CN(C)c1nccnc1C(N)=S.
What is the InChIKey of methyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate?
The InChIKey is AWVCXUCYACEMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c1-13(5-6(14)15-2)9-7(8(10)16)11-3-4-12-9/h3-4H,5H2,1-2H3,(H2,10,16).
What are the key properties of methyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate?
methyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate has a molecular weight of 240.29 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate is sourced from PubChem (CID 62683928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).