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

C10H14N4O2S — CID 55103429

IUPACethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nccnc1C(N)=S
InChIInChI=1S/C10H14N4O2S/c1-3-16-7(15)6-14(2)10-8(9(11)17)12-4-5-13-10/h4-5H,3,6H2,1-2H3,(H2,11,17)
InChIKeyIIUNFDJKIVFUJU-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.11
Rot. Bonds5

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

ethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate (PubChem CID 55103429) has the molecular formula C10H14N4O2S and a molecular weight of 254.31 g/mol. Its IUPAC name is ethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate
PubChem CID55103429
Molecular FormulaC10H14N4O2S
Molecular Weight254.31 g/mol
Exact Mass254.08
IUPAC Nameethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nccnc1C(N)=S
InChIInChI=1S/C10H14N4O2S/c1-3-16-7(15)6-14(2)10-8(9(11)17)12-4-5-13-10/h4-5H,3,6H2,1-2H3,(H2,11,17)
InChIKeyIIUNFDJKIVFUJU-UHFFFAOYSA-N
XLogP0.11
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.11
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

methyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate
CID 62683928
ethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate
CID 62683273
2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide
CID 62683608
2-[(3-carbamoylpyrazin-2-yl)-methylamino]acetic acid
CID 55102950
ethyl 2-[(3-chloro-2-pyridinyl)-methylamino]acetate
CID 62006591
3-[methyl(pentyl)amino]pyrazine-2-carbothioamide
CID 62683933
methyl 2-[(3-carbamothioylpyrazin-2-yl)-propylamino]acetate
CID 55102898
ethyl 2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]acetate
CID 114599518
ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate
CID 114288353
ethyl 2-[methyl-(3-propan-2-yloxy-2-pyridinyl)amino]acetate
CID 113371239
ethyl 2-[(6-ethoxy-5-methylpyrimidin-4-yl)-methylamino]acetate
CID 66327197
ethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate
CID 107546994

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate (CID 55103429) is ethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate is CCOC(=O)CN(C)c1nccnc1C(N)=S.
What is the InChIKey of ethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate?
The InChIKey is IIUNFDJKIVFUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2S/c1-3-16-7(15)6-14(2)10-8(9(11)17)12-4-5-13-10/h4-5H,3,6H2,1-2H3,(H2,11,17).
What are the key properties of ethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate?
ethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate has a molecular weight of 254.31 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate is sourced from PubChem (CID 55103429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).