2-[4-(isothiocyanatomethyl)phenoxy]-6-methylpyrazine

C13H11N3OS — CID 118524782

IUPAC2-[4-(isothiocyanatomethyl)phenoxy]-6-methylpyrazine
SMILESCc1cncc(Oc2ccc(CN=C=S)cc2)n1
InChIInChI=1S/C13H11N3OS/c1-10-6-14-8-13(16-10)17-12-4-2-11(3-5-12)7-15-9-18/h2-6,8H,7H2,1H3
InChIKeyKZDXYHCKDMKGTF-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.18
Rot. Bonds4

About 2-[4-(isothiocyanatomethyl)phenoxy]-6-methylpyrazine

2-[4-(isothiocyanatomethyl)phenoxy]-6-methylpyrazine (PubChem CID 118524782) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-[4-(isothiocyanatomethyl)phenoxy]-6-methylpyrazine.

Molecular Properties

Compound Name2-[4-(isothiocyanatomethyl)phenoxy]-6-methylpyrazine
PubChem CID118524782
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name2-[4-(isothiocyanatomethyl)phenoxy]-6-methylpyrazine
SMILESCc1cncc(Oc2ccc(CN=C=S)cc2)n1
InChIInChI=1S/C13H11N3OS/c1-10-6-14-8-13(16-10)17-12-4-2-11(3-5-12)7-15-9-18/h2-6,8H,7H2,1H3
InChIKeyKZDXYHCKDMKGTF-UHFFFAOYSA-N
XLogP3.18
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(isothiocyanatomethyl)phenoxy]-6-methylpyrazine?
The IUPAC name of 2-[4-(isothiocyanatomethyl)phenoxy]-6-methylpyrazine (CID 118524782) is 2-[4-(isothiocyanatomethyl)phenoxy]-6-methylpyrazine.
What is the SMILES notation for 2-[4-(isothiocyanatomethyl)phenoxy]-6-methylpyrazine?
The canonical SMILES for 2-[4-(isothiocyanatomethyl)phenoxy]-6-methylpyrazine is Cc1cncc(Oc2ccc(CN=C=S)cc2)n1.
What is the InChIKey of 2-[4-(isothiocyanatomethyl)phenoxy]-6-methylpyrazine?
The InChIKey is KZDXYHCKDMKGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-10-6-14-8-13(16-10)17-12-4-2-11(3-5-12)7-15-9-18/h2-6,8H,7H2,1H3.
What are the key properties of 2-[4-(isothiocyanatomethyl)phenoxy]-6-methylpyrazine?
2-[4-(isothiocyanatomethyl)phenoxy]-6-methylpyrazine has a molecular weight of 257.32 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(isothiocyanatomethyl)phenoxy]-6-methylpyrazine is sourced from PubChem (CID 118524782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).