ethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate

C12H18N4O2S — CID 62683273

IUPACethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(c1nccnc1C(N)=S)C(C)C
InChIInChI=1S/C12H18N4O2S/c1-4-18-9(17)7-16(8(2)3)12-10(11(13)19)14-5-6-15-12/h5-6,8H,4,7H2,1-3H3,(H2,13,19)
InChIKeyAFKHIENHLVQJFD-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.89
Rot. Bonds6

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

ethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate (PubChem CID 62683273) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is ethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate
PubChem CID62683273
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Nameethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(c1nccnc1C(N)=S)C(C)C
InChIInChI=1S/C12H18N4O2S/c1-4-18-9(17)7-16(8(2)3)12-10(11(13)19)14-5-6-15-12/h5-6,8H,4,7H2,1-3H3,(H2,13,19)
InChIKeyAFKHIENHLVQJFD-UHFFFAOYSA-N
XLogP0.89
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.89
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
ethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate
CID 55007460
methyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate
CID 62683928
ethyl 2-[propan-2-yl(pyridazin-3-yl)amino]acetate
CID 114998997
3-[butan-2-yl(2-methoxyethyl)amino]pyrazine-2-carbothioamide
CID 62685655
2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide
CID 103102572
ethyl 2-[(5-fluoropyrimidin-2-yl)-propan-2-ylamino]acetate
CID 104606558
methyl 2-[(3-carbamothioylpyrazin-2-yl)-propylamino]acetate
CID 55102898
ethyl 2-[(3-methylquinoxalin-2-yl)-propan-2-ylamino]acetate
CID 62375691
ethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate
CID 104779166
3-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrazine-2-carbothioamide
CID 62684451
ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate
CID 107534937

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate (CID 62683273) is ethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate is CCOC(=O)CN(c1nccnc1C(N)=S)C(C)C.
What is the InChIKey of ethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate?
The InChIKey is AFKHIENHLVQJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-4-18-9(17)7-16(8(2)3)12-10(11(13)19)14-5-6-15-12/h5-6,8H,4,7H2,1-3H3,(H2,13,19).
What are the key properties of ethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate?
ethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate has a molecular weight of 282.37 g/mol, XLogP of 0.89, 6 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)-propan-2-ylamino]acetate is sourced from PubChem (CID 62683273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).