2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide

C10H15N5OS — CID 62683608

IUPAC2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(C)c1nccnc1C(N)=S
InChIInChI=1S/C10H15N5OS/c1-3-12-7(16)6-15(2)10-8(9(11)17)13-4-5-14-10/h4-5H,3,6H2,1-2H3,(H2,11,17)(H,12,16)
InChIKeyPWLCLBZRJRCFMR-UHFFFAOYSA-N
MW253.33 g/mol
LogP-0.32
Rot. Bonds5

About 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide

2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide (PubChem CID 62683608) has the molecular formula C10H15N5OS and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide
PubChem CID62683608
Molecular FormulaC10H15N5OS
Molecular Weight253.33 g/mol
Exact Mass253.10
IUPAC Name2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(C)c1nccnc1C(N)=S
InChIInChI=1S/C10H15N5OS/c1-3-12-7(16)6-15(2)10-8(9(11)17)13-4-5-14-10/h4-5H,3,6H2,1-2H3,(H2,11,17)(H,12,16)
InChIKeyPWLCLBZRJRCFMR-UHFFFAOYSA-N
XLogP-0.32
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 5-0.32
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-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide?
The IUPAC name of 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide (CID 62683608) is 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide?
The canonical SMILES for 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide is CCNC(=O)CN(C)c1nccnc1C(N)=S.
What is the InChIKey of 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide?
The InChIKey is PWLCLBZRJRCFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5OS/c1-3-12-7(16)6-15(2)10-8(9(11)17)13-4-5-14-10/h4-5H,3,6H2,1-2H3,(H2,11,17)(H,12,16).
What are the key properties of 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide?
2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide has a molecular weight of 253.33 g/mol, XLogP of -0.32, 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)-methylamino]-N-ethylacetamide is sourced from PubChem (CID 62683608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).