3-isothiocyanato-2-(4-methoxyphenoxy)pyridine

C13H10N2O2S — CID 21487099

IUPAC3-isothiocyanato-2-(4-methoxyphenoxy)pyridine
SMILESCOc1ccc(Oc2ncccc2N=C=S)cc1
InChIInChI=1S/C13H10N2O2S/c1-16-10-4-6-11(7-5-10)17-13-12(15-9-18)3-2-8-14-13/h2-8H,1H3
InChIKeyLAKXLSJQVHCRHF-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.62
Rot. Bonds4

About 3-isothiocyanato-2-(4-methoxyphenoxy)pyridine

3-isothiocyanato-2-(4-methoxyphenoxy)pyridine (PubChem CID 21487099) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-isothiocyanato-2-(4-methoxyphenoxy)pyridine.

Molecular Properties

Compound Name3-isothiocyanato-2-(4-methoxyphenoxy)pyridine
PubChem CID21487099
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name3-isothiocyanato-2-(4-methoxyphenoxy)pyridine
SMILESCOc1ccc(Oc2ncccc2N=C=S)cc1
InChIInChI=1S/C13H10N2O2S/c1-16-10-4-6-11(7-5-10)17-13-12(15-9-18)3-2-8-14-13/h2-8H,1H3
InChIKeyLAKXLSJQVHCRHF-UHFFFAOYSA-N
XLogP3.62
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.62
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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Related Compounds

3-isothiocyanato-2-[2-(trifluoromethoxy)phenoxy]pyridine
CID 59857425
2-isothiocyanato-3-methoxypyridine
CID 119088384
2-(4-methoxyphenoxy)pyridine-3-sulfonamide
CID 112572912
N-[2-(4-methoxyphenoxy)-3-pyridinyl]acetamide
CID 154411578
3-(4-methoxyphenoxy)pyrazine-2-carbonitrile
CID 2822050
3-(4-methoxyphenoxy)pyrazine-2-carbothioamide
CID 55102710
2-[4-(4-methylphenoxy)phenoxy]-3-nitropyridine
CID 24632876
N,N-diethyl-2-(4-methoxyphenoxy)pyridine-3-carboxamide
CID 23767035
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-(4-methylphenoxy)acetamide
CID 55661128
2-(4-methoxyphenoxy)-4-phenylpyridine-3-carbonitrile
CID 1487474
[4-[(3-methoxy-2-pyridinyl)oxy]phenyl]methanol
CID 113371155
N-(4-methoxyphenyl)-2-phenoxypyridine-3-carboxamide
CID 24513637

Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-2-(4-methoxyphenoxy)pyridine?
The IUPAC name of 3-isothiocyanato-2-(4-methoxyphenoxy)pyridine (CID 21487099) is 3-isothiocyanato-2-(4-methoxyphenoxy)pyridine.
What is the SMILES notation for 3-isothiocyanato-2-(4-methoxyphenoxy)pyridine?
The canonical SMILES for 3-isothiocyanato-2-(4-methoxyphenoxy)pyridine is COc1ccc(Oc2ncccc2N=C=S)cc1.
What is the InChIKey of 3-isothiocyanato-2-(4-methoxyphenoxy)pyridine?
The InChIKey is LAKXLSJQVHCRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-16-10-4-6-11(7-5-10)17-13-12(15-9-18)3-2-8-14-13/h2-8H,1H3.
What are the key properties of 3-isothiocyanato-2-(4-methoxyphenoxy)pyridine?
3-isothiocyanato-2-(4-methoxyphenoxy)pyridine has a molecular weight of 258.30 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-2-(4-methoxyphenoxy)pyridine is sourced from PubChem (CID 21487099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).