2-ethylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide

C14H22N2S3 — CID 3003530

IUPAC2-ethylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide
SMILESCCCCCCSc1cc(C(N)=S)cc(SCC)n1
InChIInChI=1S/C14H22N2S3/c1-3-5-6-7-8-19-13-10-11(14(15)17)9-12(16-13)18-4-2/h9-10H,3-8H2,1-2H3,(H2,15,17)
InChIKeyFLSOXTWNTACXMD-UHFFFAOYSA-N
MW314.55 g/mol
LogP4.50
Rot. Bonds9

About 2-ethylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide

2-ethylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide (PubChem CID 3003530) has the molecular formula C14H22N2S3 and a molecular weight of 314.55 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-ethylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide
PubChem CID3003530
Molecular FormulaC14H22N2S3
Molecular Weight314.55 g/mol
Exact Mass314.09
IUPAC Name2-ethylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide
SMILESCCCCCCSc1cc(C(N)=S)cc(SCC)n1
InChIInChI=1S/C14H22N2S3/c1-3-5-6-7-8-19-13-10-11(14(15)17)9-12(16-13)18-4-2/h9-10H,3-8H2,1-2H3,(H2,15,17)
InChIKeyFLSOXTWNTACXMD-UHFFFAOYSA-N
XLogP4.50
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide?
The IUPAC name of 2-ethylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide (CID 3003530) is 2-ethylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide.
What is the SMILES notation for 2-ethylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide?
The canonical SMILES for 2-ethylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide is CCCCCCSc1cc(C(N)=S)cc(SCC)n1.
What is the InChIKey of 2-ethylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide?
The InChIKey is FLSOXTWNTACXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S3/c1-3-5-6-7-8-19-13-10-11(14(15)17)9-12(16-13)18-4-2/h9-10H,3-8H2,1-2H3,(H2,15,17).
What are the key properties of 2-ethylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide?
2-ethylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide has a molecular weight of 314.55 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide is sourced from PubChem (CID 3003530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).