pyridine-4-carbothioyl chloride

C6H4ClNS — CID 18800884

IUPACpyridine-4-carbothioyl chloride
SMILESS=C(Cl)c1ccncc1
InChIInChI=1S/C6H4ClNS/c7-6(9)5-1-3-8-4-2-5/h1-4H
InChIKeyHOERXXHIWHTSBN-UHFFFAOYSA-N
MW157.62 g/mol
LogP2.00
Rot. Bonds1

About pyridine-4-carbothioyl chloride

pyridine-4-carbothioyl chloride (PubChem CID 18800884) has the molecular formula C6H4ClNS and a molecular weight of 157.62 g/mol. Its IUPAC name is pyridine-4-carbothioyl chloride.

Molecular Properties

Compound Namepyridine-4-carbothioyl chloride
PubChem CID18800884
Molecular FormulaC6H4ClNS
Molecular Weight157.62 g/mol
Exact Mass156.98
IUPAC Namepyridine-4-carbothioyl chloride
SMILESS=C(Cl)c1ccncc1
InChIInChI=1S/C6H4ClNS/c7-6(9)5-1-3-8-4-2-5/h1-4H
InChIKeyHOERXXHIWHTSBN-UHFFFAOYSA-N
XLogP2.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.62
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridine-4-carbothioyl chloride?
The IUPAC name of pyridine-4-carbothioyl chloride (CID 18800884) is pyridine-4-carbothioyl chloride.
What is the SMILES notation for pyridine-4-carbothioyl chloride?
The canonical SMILES for pyridine-4-carbothioyl chloride is S=C(Cl)c1ccncc1.
What is the InChIKey of pyridine-4-carbothioyl chloride?
The InChIKey is HOERXXHIWHTSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNS/c7-6(9)5-1-3-8-4-2-5/h1-4H.
What are the key properties of pyridine-4-carbothioyl chloride?
pyridine-4-carbothioyl chloride has a molecular weight of 157.62 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine-4-carbothioyl chloride is sourced from PubChem (CID 18800884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).