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

C12H11N3OS — CID 62684134

IUPAC3-(4-methylphenoxy)pyrazine-2-carbothioamide
SMILESCc1ccc(Oc2nccnc2C(N)=S)cc1
InChIInChI=1S/C12H11N3OS/c1-8-2-4-9(5-3-8)16-12-10(11(13)17)14-6-7-15-12/h2-7H,1H3,(H2,13,17)
InChIKeyHJUYOFGRKMFUTN-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.21
Rot. Bonds3

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

3-(4-methylphenoxy)pyrazine-2-carbothioamide (PubChem CID 62684134) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 3-(4-methylphenoxy)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(4-methylphenoxy)pyrazine-2-carbothioamide
PubChem CID62684134
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name3-(4-methylphenoxy)pyrazine-2-carbothioamide
SMILESCc1ccc(Oc2nccnc2C(N)=S)cc1
InChIInChI=1S/C12H11N3OS/c1-8-2-4-9(5-3-8)16-12-10(11(13)17)14-6-7-15-12/h2-7H,1H3,(H2,13,17)
InChIKeyHJUYOFGRKMFUTN-UHFFFAOYSA-N
XLogP2.21
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.21
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-(4-methoxyphenoxy)pyrazine-2-carbothioamide
CID 55102710
3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide
CID 62684473
3-(1,3-benzodioxol-5-yloxy)pyrazine-2-carbothioamide
CID 62684138
3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide
CID 55161140
3-(2,3-dichlorophenoxy)pyrazine-2-carbothioamide
CID 55102759
3-(2-methylquinolin-8-yl)oxypyrazine-2-carbothioamide
CID 62683637
3-(4-ethylphenoxy)-N'-hydroxypyrazine-2-carboximidamide
CID 135983592
3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide
CID 114264253
3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide
CID 62683633
3-propoxypyrazine-2-carbothioamide
CID 62683968
3-(3,5-dimethylphenoxy)pyrazine-2-carboximidamide
CID 62683368
3-(2-methylpropoxy)pyrazine-2-carbothioamide
CID 62683960

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenoxy)pyrazine-2-carbothioamide?
The IUPAC name of 3-(4-methylphenoxy)pyrazine-2-carbothioamide (CID 62684134) is 3-(4-methylphenoxy)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(4-methylphenoxy)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(4-methylphenoxy)pyrazine-2-carbothioamide is Cc1ccc(Oc2nccnc2C(N)=S)cc1.
What is the InChIKey of 3-(4-methylphenoxy)pyrazine-2-carbothioamide?
The InChIKey is HJUYOFGRKMFUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-8-2-4-9(5-3-8)16-12-10(11(13)17)14-6-7-15-12/h2-7H,1H3,(H2,13,17).
What are the key properties of 3-(4-methylphenoxy)pyrazine-2-carbothioamide?
3-(4-methylphenoxy)pyrazine-2-carbothioamide has a molecular weight of 245.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenoxy)pyrazine-2-carbothioamide is sourced from PubChem (CID 62684134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).