6-chloropyridine-2-carbothioamide

C6H5ClN2S — CID 82668447

IUPAC6-chloropyridine-2-carbothioamide
SMILESNC(=S)c1cccc(Cl)n1
InChIInChI=1S/C6H5ClN2S/c7-5-3-1-2-4(9-5)6(8)10/h1-3H,(H2,8,10)
InChIKeyZSJWSHXTYQXOKB-UHFFFAOYSA-N
MW172.64 g/mol
LogP1.37
Rot. Bonds1

About 6-chloropyridine-2-carbothioamide

6-chloropyridine-2-carbothioamide (PubChem CID 82668447) has the molecular formula C6H5ClN2S and a molecular weight of 172.64 g/mol. Its IUPAC name is 6-chloropyridine-2-carbothioamide.

Molecular Properties

Compound Name6-chloropyridine-2-carbothioamide
PubChem CID82668447
Molecular FormulaC6H5ClN2S
Molecular Weight172.64 g/mol
Exact Mass171.99
IUPAC Name6-chloropyridine-2-carbothioamide
SMILESNC(=S)c1cccc(Cl)n1
InChIInChI=1S/C6H5ClN2S/c7-5-3-1-2-4(9-5)6(8)10/h1-3H,(H2,8,10)
InChIKeyZSJWSHXTYQXOKB-UHFFFAOYSA-N
XLogP1.37
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.64
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloropyridine-2-carbothioamide?
The IUPAC name of 6-chloropyridine-2-carbothioamide (CID 82668447) is 6-chloropyridine-2-carbothioamide.
What is the SMILES notation for 6-chloropyridine-2-carbothioamide?
The canonical SMILES for 6-chloropyridine-2-carbothioamide is NC(=S)c1cccc(Cl)n1.
What is the InChIKey of 6-chloropyridine-2-carbothioamide?
The InChIKey is ZSJWSHXTYQXOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2S/c7-5-3-1-2-4(9-5)6(8)10/h1-3H,(H2,8,10).
What are the key properties of 6-chloropyridine-2-carbothioamide?
6-chloropyridine-2-carbothioamide has a molecular weight of 172.64 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloropyridine-2-carbothioamide is sourced from PubChem (CID 82668447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).