2-isothiocyanato-4,6-dimethoxypyridine

C8H8N2O2S — CID 19832738

IUPAC2-isothiocyanato-4,6-dimethoxypyridine
SMILESCOc1cc(N=C=S)nc(OC)c1
InChIInChI=1S/C8H8N2O2S/c1-11-6-3-7(9-5-13)10-8(4-6)12-2/h3-4H,1-2H3
InChIKeyNPKVXKXNOVWRKE-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.83
Rot. Bonds3

About 2-isothiocyanato-4,6-dimethoxypyridine

2-isothiocyanato-4,6-dimethoxypyridine (PubChem CID 19832738) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is 2-isothiocyanato-4,6-dimethoxypyridine.

Molecular Properties

Compound Name2-isothiocyanato-4,6-dimethoxypyridine
PubChem CID19832738
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name2-isothiocyanato-4,6-dimethoxypyridine
SMILESCOc1cc(N=C=S)nc(OC)c1
InChIInChI=1S/C8H8N2O2S/c1-11-6-3-7(9-5-13)10-8(4-6)12-2/h3-4H,1-2H3
InChIKeyNPKVXKXNOVWRKE-UHFFFAOYSA-N
XLogP1.83
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.83
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-isothiocyanato-4,6-dimethoxypyridine?
The IUPAC name of 2-isothiocyanato-4,6-dimethoxypyridine (CID 19832738) is 2-isothiocyanato-4,6-dimethoxypyridine.
What is the SMILES notation for 2-isothiocyanato-4,6-dimethoxypyridine?
The canonical SMILES for 2-isothiocyanato-4,6-dimethoxypyridine is COc1cc(N=C=S)nc(OC)c1.
What is the InChIKey of 2-isothiocyanato-4,6-dimethoxypyridine?
The InChIKey is NPKVXKXNOVWRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c1-11-6-3-7(9-5-13)10-8(4-6)12-2/h3-4H,1-2H3.
What are the key properties of 2-isothiocyanato-4,6-dimethoxypyridine?
2-isothiocyanato-4,6-dimethoxypyridine has a molecular weight of 196.23 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-4,6-dimethoxypyridine is sourced from PubChem (CID 19832738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).