2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide

C9H13N5OS — CID 103102572

IUPAC2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide
SMILESCCN(CC(N)=O)c1nccnc1C(N)=S
InChIInChI=1S/C9H13N5OS/c1-2-14(5-6(10)15)9-7(8(11)16)12-3-4-13-9/h3-4H,2,5H2,1H3,(H2,10,15)(H2,11,16)
InChIKeyOMTSWDUENKTKRH-UHFFFAOYSA-N
MW239.30 g/mol
LogP-0.58
Rot. Bonds5

About 2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide

2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide (PubChem CID 103102572) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide.

Molecular Properties

Compound Name2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide
PubChem CID103102572
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide
SMILESCCN(CC(N)=O)c1nccnc1C(N)=S
InChIInChI=1S/C9H13N5OS/c1-2-14(5-6(10)15)9-7(8(11)16)12-3-4-13-9/h3-4H,2,5H2,1H3,(H2,10,15)(H2,11,16)
InChIKeyOMTSWDUENKTKRH-UHFFFAOYSA-N
XLogP-0.58
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(aminomethyl)pyrazin-2-yl]-ethylamino]acetamide
CID 103101246
3-(dipropylamino)pyrazine-2-carbothioamide
CID 62685111
methyl 2-[(3-carbamothioylpyrazin-2-yl)-propylamino]acetate
CID 55102898
ethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate
CID 55103429
5-amino-2-[(2-amino-2-oxoethyl)-ethylamino]pyridine-3-carboxamide
CID 103101079
2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide
CID 62683608
3-[bis(2-methoxyethyl)amino]pyrazine-2-carbothioamide
CID 62684960
3-[methyl(2-methylbutan-2-yl)amino]pyrazine-2-carbothioamide
CID 63958916
methyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate
CID 62683928
2-[(5-carbamothioylpyrazin-2-yl)-ethylamino]acetamide
CID 103102553
2-[(6-chloro-5-methylpyrimidin-4-yl)-ethylamino]acetamide
CID 103103651
ethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate
CID 62683273

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide?
The IUPAC name of 2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide (CID 103102572) is 2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide.
What is the SMILES notation for 2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide?
The canonical SMILES for 2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide is CCN(CC(N)=O)c1nccnc1C(N)=S.
What is the InChIKey of 2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide?
The InChIKey is OMTSWDUENKTKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-2-14(5-6(10)15)9-7(8(11)16)12-3-4-13-9/h3-4H,2,5H2,1H3,(H2,10,15)(H2,11,16).
What are the key properties of 2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide?
2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide has a molecular weight of 239.30 g/mol, XLogP of -0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamothioylpyrazin-2-yl)-ethylamino]acetamide is sourced from PubChem (CID 103102572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).