3-(1-phenylethoxy)pyrazine-2-carbothioamide

C13H13N3OS — CID 62683961

IUPAC3-(1-phenylethoxy)pyrazine-2-carbothioamide
SMILESCC(Oc1nccnc1C(N)=S)c1ccccc1
InChIInChI=1S/C13H13N3OS/c1-9(10-5-3-2-4-6-10)17-13-11(12(14)18)15-7-8-16-13/h2-9H,1H3,(H2,14,18)
InChIKeyAZIPGJJLECRJCT-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.25
Rot. Bonds4

About 3-(1-phenylethoxy)pyrazine-2-carbothioamide

3-(1-phenylethoxy)pyrazine-2-carbothioamide (PubChem CID 62683961) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-(1-phenylethoxy)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(1-phenylethoxy)pyrazine-2-carbothioamide
PubChem CID62683961
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name3-(1-phenylethoxy)pyrazine-2-carbothioamide
SMILESCC(Oc1nccnc1C(N)=S)c1ccccc1
InChIInChI=1S/C13H13N3OS/c1-9(10-5-3-2-4-6-10)17-13-11(12(14)18)15-7-8-16-13/h2-9H,1H3,(H2,14,18)
InChIKeyAZIPGJJLECRJCT-UHFFFAOYSA-N
XLogP2.25
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-phenylethoxymethyl)pyridine-2-carbothioamide
CID 62895314
2-(1-phenylethoxy)benzenecarbothioamide
CID 43200089
3-(2-methylpropoxy)pyrazine-2-carbothioamide
CID 62683960
5-amino-2-(1-phenylethoxy)pyridine-3-carboxamide
CID 61357633
3-(1-bromonaphthalen-2-yl)oxypyrazine-2-carbothioamide
CID 62684642
3-propoxypyrazine-2-carbothioamide
CID 62683968
4-chloro-6-(1-phenylethoxy)pyrimidin-5-amine
CID 63022237
5-bromo-6-(1-phenylethoxy)pyrimidin-4-amine
CID 114073020
3-[2-[di(propan-2-yl)amino]ethoxy]pyrazine-2-carbothioamide
CID 115505522
3-(4-methylphenoxy)pyrazine-2-carbothioamide
CID 62684134
3-(4-methoxyphenoxy)pyrazine-2-carbothioamide
CID 55102710
2-(4-nitrophenyl)-3-(1-phenylethoxy)pyrazine
CID 126529003

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylethoxy)pyrazine-2-carbothioamide?
The IUPAC name of 3-(1-phenylethoxy)pyrazine-2-carbothioamide (CID 62683961) is 3-(1-phenylethoxy)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(1-phenylethoxy)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(1-phenylethoxy)pyrazine-2-carbothioamide is CC(Oc1nccnc1C(N)=S)c1ccccc1.
What is the InChIKey of 3-(1-phenylethoxy)pyrazine-2-carbothioamide?
The InChIKey is AZIPGJJLECRJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-9(10-5-3-2-4-6-10)17-13-11(12(14)18)15-7-8-16-13/h2-9H,1H3,(H2,14,18).
What are the key properties of 3-(1-phenylethoxy)pyrazine-2-carbothioamide?
3-(1-phenylethoxy)pyrazine-2-carbothioamide has a molecular weight of 259.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethoxy)pyrazine-2-carbothioamide is sourced from PubChem (CID 62683961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).