2-chloro-6-hexylsulfanylpyridine-4-carbothioamide

C12H17ClN2S2 — CID 2754841

IUPAC2-chloro-6-hexylsulfanylpyridine-4-carbothioamide
SMILESCCCCCCSc1cc(C(N)=S)cc(Cl)n1
InChIInChI=1S/C12H17ClN2S2/c1-2-3-4-5-6-17-11-8-9(12(14)16)7-10(13)15-11/h7-8H,2-6H2,1H3,(H2,14,16)
InChIKeyOWBUWEBSTQWLCZ-UHFFFAOYSA-N
MW288.87 g/mol
LogP4.04
Rot. Bonds7

About 2-chloro-6-hexylsulfanylpyridine-4-carbothioamide

2-chloro-6-hexylsulfanylpyridine-4-carbothioamide (PubChem CID 2754841) has the molecular formula C12H17ClN2S2 and a molecular weight of 288.87 g/mol. Its IUPAC name is 2-chloro-6-hexylsulfanylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-chloro-6-hexylsulfanylpyridine-4-carbothioamide
PubChem CID2754841
Molecular FormulaC12H17ClN2S2
Molecular Weight288.87 g/mol
Exact Mass288.05
IUPAC Name2-chloro-6-hexylsulfanylpyridine-4-carbothioamide
SMILESCCCCCCSc1cc(C(N)=S)cc(Cl)n1
InChIInChI=1S/C12H17ClN2S2/c1-2-3-4-5-6-17-11-8-9(12(14)16)7-10(13)15-11/h7-8H,2-6H2,1H3,(H2,14,16)
InChIKeyOWBUWEBSTQWLCZ-UHFFFAOYSA-N
XLogP4.04
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.87
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-chloro-6-hexylsulfanylpyridine-4-carbothioamide?
The IUPAC name of 2-chloro-6-hexylsulfanylpyridine-4-carbothioamide (CID 2754841) is 2-chloro-6-hexylsulfanylpyridine-4-carbothioamide.
What is the SMILES notation for 2-chloro-6-hexylsulfanylpyridine-4-carbothioamide?
The canonical SMILES for 2-chloro-6-hexylsulfanylpyridine-4-carbothioamide is CCCCCCSc1cc(C(N)=S)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-hexylsulfanylpyridine-4-carbothioamide?
The InChIKey is OWBUWEBSTQWLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S2/c1-2-3-4-5-6-17-11-8-9(12(14)16)7-10(13)15-11/h7-8H,2-6H2,1H3,(H2,14,16).
What are the key properties of 2-chloro-6-hexylsulfanylpyridine-4-carbothioamide?
2-chloro-6-hexylsulfanylpyridine-4-carbothioamide has a molecular weight of 288.87 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-hexylsulfanylpyridine-4-carbothioamide is sourced from PubChem (CID 2754841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).