3-(4-methoxyphenoxy)pyrazine-2-carbothioamide

C12H11N3O2S — CID 55102710

IUPAC3-(4-methoxyphenoxy)pyrazine-2-carbothioamide
SMILESCOc1ccc(Oc2nccnc2C(N)=S)cc1
InChIInChI=1S/C12H11N3O2S/c1-16-8-2-4-9(5-3-8)17-12-10(11(13)18)14-6-7-15-12/h2-7H,1H3,(H2,13,18)
InChIKeyKEJWVBTWEUAXIQ-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.91
Rot. Bonds4

About 3-(4-methoxyphenoxy)pyrazine-2-carbothioamide

3-(4-methoxyphenoxy)pyrazine-2-carbothioamide (PubChem CID 55102710) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-(4-methoxyphenoxy)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(4-methoxyphenoxy)pyrazine-2-carbothioamide
PubChem CID55102710
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name3-(4-methoxyphenoxy)pyrazine-2-carbothioamide
SMILESCOc1ccc(Oc2nccnc2C(N)=S)cc1
InChIInChI=1S/C12H11N3O2S/c1-16-8-2-4-9(5-3-8)17-12-10(11(13)18)14-6-7-15-12/h2-7H,1H3,(H2,13,18)
InChIKeyKEJWVBTWEUAXIQ-UHFFFAOYSA-N
XLogP1.91
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenoxy)pyrazine-2-carbothioamide
CID 62684134
3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide
CID 62684473
3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide
CID 62684138
4-(4-methoxyphenoxy)pyridine-2-carbothioamide
CID 62924380
3-(2,3-dichlorophenoxy)pyrazine-2-carbothioamide
CID 55102759
3-(1-bromonaphthalen-2-yl)oxypyrazine-2-carbothioamide
CID 62684642
3-(2-methylquinolin-8-yl)oxypyrazine-2-carbothioamide
CID 62683637
3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide
CID 55161140
3-(4-methoxyphenoxy)pyrazine-2-carbonitrile
CID 2822050
3-(4-ethylphenoxy)-N'-hydroxypyrazine-2-carboximidamide
CID 135983592
3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide
CID 62683633
3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide
CID 114264253

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenoxy)pyrazine-2-carbothioamide?
The IUPAC name of 3-(4-methoxyphenoxy)pyrazine-2-carbothioamide (CID 55102710) is 3-(4-methoxyphenoxy)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(4-methoxyphenoxy)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(4-methoxyphenoxy)pyrazine-2-carbothioamide is COc1ccc(Oc2nccnc2C(N)=S)cc1.
What is the InChIKey of 3-(4-methoxyphenoxy)pyrazine-2-carbothioamide?
The InChIKey is KEJWVBTWEUAXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-16-8-2-4-9(5-3-8)17-12-10(11(13)18)14-6-7-15-12/h2-7H,1H3,(H2,13,18).
What are the key properties of 3-(4-methoxyphenoxy)pyrazine-2-carbothioamide?
3-(4-methoxyphenoxy)pyrazine-2-carbothioamide has a molecular weight of 261.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenoxy)pyrazine-2-carbothioamide is sourced from PubChem (CID 55102710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).