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

C11H16N4O2S — CID 55102898

IUPACmethyl 2-[(3-carbamothioylpyrazin-2-yl)-propylamino]acetate
SMILESCCCN(CC(=O)OC)c1nccnc1C(N)=S
InChIInChI=1S/C11H16N4O2S/c1-3-6-15(7-8(16)17-2)11-9(10(12)18)13-4-5-14-11/h4-5H,3,6-7H2,1-2H3,(H2,12,18)
InChIKeyDRVDHHNQXPRGMM-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.50
Rot. Bonds6

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

methyl 2-[(3-carbamothioylpyrazin-2-yl)-propylamino]acetate (PubChem CID 55102898) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl 2-[(3-carbamothioylpyrazin-2-yl)-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamothioylpyrazin-2-yl)-propylamino]acetate
PubChem CID55102898
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Namemethyl 2-[(3-carbamothioylpyrazin-2-yl)-propylamino]acetate
SMILESCCCN(CC(=O)OC)c1nccnc1C(N)=S
InChIInChI=1S/C11H16N4O2S/c1-3-6-15(7-8(16)17-2)11-9(10(12)18)13-4-5-14-11/h4-5H,3,6-7H2,1-2H3,(H2,12,18)
InChIKeyDRVDHHNQXPRGMM-UHFFFAOYSA-N
XLogP0.50
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.50
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

3-(dipropylamino)pyrazine-2-carbothioamide
CID 62685111
methyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate
CID 62683928
2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide
CID 103102572
3-[cyclopropylmethyl(propyl)amino]pyrazine-2-carbothioamide
CID 55103092
3-[bis(2-methoxyethyl)amino]pyrazine-2-carbothioamide
CID 62684960
ethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate
CID 55103429
methyl 2-[(2-ethoxy-2-oxoethyl)-propylamino]pyridine-3-carboxylate
CID 62007022
methyl 2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]-propylamino]acetate
CID 62927824
methyl 2-[(5-fluoro-6-methylpyrimidin-4-yl)-propylamino]acetate
CID 103081962
ethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate
CID 62683273
2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide
CID 62683608
methyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate
CID 62925404

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamothioylpyrazin-2-yl)-propylamino]acetate?
The IUPAC name of methyl 2-[(3-carbamothioylpyrazin-2-yl)-propylamino]acetate (CID 55102898) is methyl 2-[(3-carbamothioylpyrazin-2-yl)-propylamino]acetate.
What is the SMILES notation for methyl 2-[(3-carbamothioylpyrazin-2-yl)-propylamino]acetate?
The canonical SMILES for methyl 2-[(3-carbamothioylpyrazin-2-yl)-propylamino]acetate is CCCN(CC(=O)OC)c1nccnc1C(N)=S.
What is the InChIKey of methyl 2-[(3-carbamothioylpyrazin-2-yl)-propylamino]acetate?
The InChIKey is DRVDHHNQXPRGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-3-6-15(7-8(16)17-2)11-9(10(12)18)13-4-5-14-11/h4-5H,3,6-7H2,1-2H3,(H2,12,18).
What are the key properties of methyl 2-[(3-carbamothioylpyrazin-2-yl)-propylamino]acetate?
methyl 2-[(3-carbamothioylpyrazin-2-yl)-propylamino]acetate has a molecular weight of 268.34 g/mol, XLogP of 0.50, 6 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)-propylamino]acetate is sourced from PubChem (CID 55102898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).