N-(1-hydroxyethyl)pyrazine-2-carbothioamide

C7H9N3OS — CID 57215395

IUPACN-(1-hydroxyethyl)pyrazine-2-carbothioamide
SMILESCC(O)NC(=S)c1cnccn1
InChIInChI=1S/C7H9N3OS/c1-5(11)10-7(12)6-4-8-2-3-9-6/h2-5,11H,1H3,(H,10,12)
InChIKeyPVGWLLGDQJIUCW-UHFFFAOYSA-N
MW183.24 g/mol
LogP0.08
Rot. Bonds2

About N-(1-hydroxyethyl)pyrazine-2-carbothioamide

N-(1-hydroxyethyl)pyrazine-2-carbothioamide (PubChem CID 57215395) has the molecular formula C7H9N3OS and a molecular weight of 183.24 g/mol. Its IUPAC name is N-(1-hydroxyethyl)pyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-(1-hydroxyethyl)pyrazine-2-carbothioamide
PubChem CID57215395
Molecular FormulaC7H9N3OS
Molecular Weight183.24 g/mol
Exact Mass183.05
IUPAC NameN-(1-hydroxyethyl)pyrazine-2-carbothioamide
SMILESCC(O)NC(=S)c1cnccn1
InChIInChI=1S/C7H9N3OS/c1-5(11)10-7(12)6-4-8-2-3-9-6/h2-5,11H,1H3,(H,10,12)
InChIKeyPVGWLLGDQJIUCW-UHFFFAOYSA-N
XLogP0.08
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxyethyl)pyrazine-2-carbothioamide?
The IUPAC name of N-(1-hydroxyethyl)pyrazine-2-carbothioamide (CID 57215395) is N-(1-hydroxyethyl)pyrazine-2-carbothioamide.
What is the SMILES notation for N-(1-hydroxyethyl)pyrazine-2-carbothioamide?
The canonical SMILES for N-(1-hydroxyethyl)pyrazine-2-carbothioamide is CC(O)NC(=S)c1cnccn1.
What is the InChIKey of N-(1-hydroxyethyl)pyrazine-2-carbothioamide?
The InChIKey is PVGWLLGDQJIUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS/c1-5(11)10-7(12)6-4-8-2-3-9-6/h2-5,11H,1H3,(H,10,12).
What are the key properties of N-(1-hydroxyethyl)pyrazine-2-carbothioamide?
N-(1-hydroxyethyl)pyrazine-2-carbothioamide has a molecular weight of 183.24 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxyethyl)pyrazine-2-carbothioamide is sourced from PubChem (CID 57215395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).