2-chloro-6-ethylsulfanylpyridine-4-carbothioamide

C8H9ClN2S2 — CID 2754839

IUPAC2-chloro-6-ethylsulfanylpyridine-4-carbothioamide
SMILESCCSc1cc(C(N)=S)cc(Cl)n1
InChIInChI=1S/C8H9ClN2S2/c1-2-13-7-4-5(8(10)12)3-6(9)11-7/h3-4H,2H2,1H3,(H2,10,12)
InChIKeyLDPDKARGZGOMQM-UHFFFAOYSA-N
MW232.76 g/mol
LogP2.48
Rot. Bonds3

About 2-chloro-6-ethylsulfanylpyridine-4-carbothioamide

2-chloro-6-ethylsulfanylpyridine-4-carbothioamide (PubChem CID 2754839) has the molecular formula C8H9ClN2S2 and a molecular weight of 232.76 g/mol. Its IUPAC name is 2-chloro-6-ethylsulfanylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-chloro-6-ethylsulfanylpyridine-4-carbothioamide
PubChem CID2754839
Molecular FormulaC8H9ClN2S2
Molecular Weight232.76 g/mol
Exact Mass231.99
IUPAC Name2-chloro-6-ethylsulfanylpyridine-4-carbothioamide
SMILESCCSc1cc(C(N)=S)cc(Cl)n1
InChIInChI=1S/C8H9ClN2S2/c1-2-13-7-4-5(8(10)12)3-6(9)11-7/h3-4H,2H2,1H3,(H2,10,12)
InChIKeyLDPDKARGZGOMQM-UHFFFAOYSA-N
XLogP2.48
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.76
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-chloro-6-ethylsulfanylpyridine-4-carbothioamide?
The IUPAC name of 2-chloro-6-ethylsulfanylpyridine-4-carbothioamide (CID 2754839) is 2-chloro-6-ethylsulfanylpyridine-4-carbothioamide.
What is the SMILES notation for 2-chloro-6-ethylsulfanylpyridine-4-carbothioamide?
The canonical SMILES for 2-chloro-6-ethylsulfanylpyridine-4-carbothioamide is CCSc1cc(C(N)=S)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-ethylsulfanylpyridine-4-carbothioamide?
The InChIKey is LDPDKARGZGOMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2S2/c1-2-13-7-4-5(8(10)12)3-6(9)11-7/h3-4H,2H2,1H3,(H2,10,12).
What are the key properties of 2-chloro-6-ethylsulfanylpyridine-4-carbothioamide?
2-chloro-6-ethylsulfanylpyridine-4-carbothioamide has a molecular weight of 232.76 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethylsulfanylpyridine-4-carbothioamide is sourced from PubChem (CID 2754839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).