5-chloropyridine-2-carbothioamide

C6H5ClN2S — CID 58742268

IUPAC5-chloropyridine-2-carbothioamide
SMILESNC(=S)c1ccc(Cl)cn1
InChIInChI=1S/C6H5ClN2S/c7-4-1-2-5(6(8)10)9-3-4/h1-3H,(H2,8,10)
InChIKeyFCXQEGCLAGPNPO-UHFFFAOYSA-N
MW172.64 g/mol
LogP1.37
Rot. Bonds1

About 5-chloropyridine-2-carbothioamide

5-chloropyridine-2-carbothioamide (PubChem CID 58742268) has the molecular formula C6H5ClN2S and a molecular weight of 172.64 g/mol. Its IUPAC name is 5-chloropyridine-2-carbothioamide.

Molecular Properties

Compound Name5-chloropyridine-2-carbothioamide
PubChem CID58742268
Molecular FormulaC6H5ClN2S
Molecular Weight172.64 g/mol
Exact Mass171.99
IUPAC Name5-chloropyridine-2-carbothioamide
SMILESNC(=S)c1ccc(Cl)cn1
InChIInChI=1S/C6H5ClN2S/c7-4-1-2-5(6(8)10)9-3-4/h1-3H,(H2,8,10)
InChIKeyFCXQEGCLAGPNPO-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloropyridine-2-carbothioamide?
The IUPAC name of 5-chloropyridine-2-carbothioamide (CID 58742268) is 5-chloropyridine-2-carbothioamide.
What is the SMILES notation for 5-chloropyridine-2-carbothioamide?
The canonical SMILES for 5-chloropyridine-2-carbothioamide is NC(=S)c1ccc(Cl)cn1.
What is the InChIKey of 5-chloropyridine-2-carbothioamide?
The InChIKey is FCXQEGCLAGPNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2S/c7-4-1-2-5(6(8)10)9-3-4/h1-3H,(H2,8,10).
What are the key properties of 5-chloropyridine-2-carbothioamide?
5-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 5-chloropyridine-2-carbothioamide is sourced from PubChem (CID 58742268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).