3-isothiocyanatopyridine

C6H4N2S — CID 2737242

IUPAC3-isothiocyanatopyridine
SMILESS=C=Nc1cccnc1
InChIInChI=1S/C6H4N2S/c9-5-8-6-2-1-3-7-4-6/h1-4H
InChIKeyVMSZFBSYWXMXRF-UHFFFAOYSA-N
MW136.18 g/mol
LogP1.82
Rot. Bonds1

About 3-isothiocyanatopyridine

3-isothiocyanatopyridine (PubChem CID 2737242) has the molecular formula C6H4N2S and a molecular weight of 136.18 g/mol. Its IUPAC name is 3-isothiocyanatopyridine.

Molecular Properties

Compound Name3-isothiocyanatopyridine
PubChem CID2737242
Molecular FormulaC6H4N2S
Molecular Weight136.18 g/mol
Exact Mass136.01
IUPAC Name3-isothiocyanatopyridine
SMILESS=C=Nc1cccnc1
InChIInChI=1S/C6H4N2S/c9-5-8-6-2-1-3-7-4-6/h1-4H
InChIKeyVMSZFBSYWXMXRF-UHFFFAOYSA-N
XLogP1.82
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.18
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Pyridine
CID 1049
4-Aminopyridine
CID 1727
3,4-Diaminopyridine
CID 5918
2-Methylpyridine
CID 7975
2-Vinylpyridine
CID 7521
Triapine
CID 9571836
3-Aminopyridine
CID 10009
Pyridine N-Oxide
CID 12753
2-Pyridinemethanamine
CID 19509
4-(Dimethylamino)pyridine
CID 14284
2-Ethylpyridine
CID 7523
Pyridine-2-carbonitrile
CID 7522

Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanatopyridine?
The IUPAC name of 3-isothiocyanatopyridine (CID 2737242) is 3-isothiocyanatopyridine.
What is the SMILES notation for 3-isothiocyanatopyridine?
The canonical SMILES for 3-isothiocyanatopyridine is S=C=Nc1cccnc1.
What is the InChIKey of 3-isothiocyanatopyridine?
The InChIKey is VMSZFBSYWXMXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2S/c9-5-8-6-2-1-3-7-4-6/h1-4H.
What are the key properties of 3-isothiocyanatopyridine?
3-isothiocyanatopyridine has a molecular weight of 136.18 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanatopyridine is sourced from PubChem (CID 2737242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).