2-[(5-carbamothioylpyrazin-2-yl)-ethylamino]acetamide

C9H13N5OS — CID 103102553

IUPAC2-[(5-carbamothioylpyrazin-2-yl)-ethylamino]acetamide
SMILESCCN(CC(N)=O)c1cnc(C(N)=S)cn1
InChIInChI=1S/C9H13N5OS/c1-2-14(5-7(10)15)8-4-12-6(3-13-8)9(11)16/h3-4H,2,5H2,1H3,(H2,10,15)(H2,11,16)
InChIKeySPNZDBSOXIXZJY-UHFFFAOYSA-N
MW239.30 g/mol
LogP-0.58
Rot. Bonds5

About 2-[(5-carbamothioylpyrazin-2-yl)-ethylamino]acetamide

2-[(5-carbamothioylpyrazin-2-yl)-ethylamino]acetamide (PubChem CID 103102553) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[(5-carbamothioylpyrazin-2-yl)-ethylamino]acetamide.

Molecular Properties

Compound Name2-[(5-carbamothioylpyrazin-2-yl)-ethylamino]acetamide
PubChem CID103102553
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name2-[(5-carbamothioylpyrazin-2-yl)-ethylamino]acetamide
SMILESCCN(CC(N)=O)c1cnc(C(N)=S)cn1
InChIInChI=1S/C9H13N5OS/c1-2-14(5-7(10)15)8-4-12-6(3-13-8)9(11)16/h3-4H,2,5H2,1H3,(H2,10,15)(H2,11,16)
InChIKeySPNZDBSOXIXZJY-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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-carbamothioylpyrazin-2-yl)-ethylamino]acetamide?
The IUPAC name of 2-[(5-carbamothioylpyrazin-2-yl)-ethylamino]acetamide (CID 103102553) is 2-[(5-carbamothioylpyrazin-2-yl)-ethylamino]acetamide.
What is the SMILES notation for 2-[(5-carbamothioylpyrazin-2-yl)-ethylamino]acetamide?
The canonical SMILES for 2-[(5-carbamothioylpyrazin-2-yl)-ethylamino]acetamide is CCN(CC(N)=O)c1cnc(C(N)=S)cn1.
What is the InChIKey of 2-[(5-carbamothioylpyrazin-2-yl)-ethylamino]acetamide?
The InChIKey is SPNZDBSOXIXZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-2-14(5-7(10)15)8-4-12-6(3-13-8)9(11)16/h3-4H,2,5H2,1H3,(H2,10,15)(H2,11,16).
What are the key properties of 2-[(5-carbamothioylpyrazin-2-yl)-ethylamino]acetamide?
2-[(5-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-[(5-carbamothioylpyrazin-2-yl)-ethylamino]acetamide is sourced from PubChem (CID 103102553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).