2-(2-chloro-5-methylphenoxy)-4,6-dimethylpyridine-3-carbothioamide

C15H15ClN2OS — CID 61176913

IUPAC2-(2-chloro-5-methylphenoxy)-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1ccc(Cl)c(Oc2nc(C)cc(C)c2C(N)=S)c1
InChIInChI=1S/C15H15ClN2OS/c1-8-4-5-11(16)12(6-8)19-15-13(14(17)20)9(2)7-10(3)18-15/h4-7H,1-3H3,(H2,17,20)
InChIKeyQTXUQJXZYADQTK-UHFFFAOYSA-N
MW306.82 g/mol
LogP4.09
Rot. Bonds3

About 2-(2-chloro-5-methylphenoxy)-4,6-dimethylpyridine-3-carbothioamide

2-(2-chloro-5-methylphenoxy)-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 61176913) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 2-(2-chloro-5-methylphenoxy)-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2-chloro-5-methylphenoxy)-4,6-dimethylpyridine-3-carbothioamide
PubChem CID61176913
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name2-(2-chloro-5-methylphenoxy)-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1ccc(Cl)c(Oc2nc(C)cc(C)c2C(N)=S)c1
InChIInChI=1S/C15H15ClN2OS/c1-8-4-5-11(16)12(6-8)19-15-13(14(17)20)9(2)7-10(3)18-15/h4-7H,1-3H3,(H2,17,20)
InChIKeyQTXUQJXZYADQTK-UHFFFAOYSA-N
XLogP4.09
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2-chloro-5-methylphenoxy)-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-(2-chloro-5-methylphenoxy)-4,6-dimethylpyridine-3-carbothioamide (CID 61176913) is 2-(2-chloro-5-methylphenoxy)-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(2-chloro-5-methylphenoxy)-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-(2-chloro-5-methylphenoxy)-4,6-dimethylpyridine-3-carbothioamide is Cc1ccc(Cl)c(Oc2nc(C)cc(C)c2C(N)=S)c1.
What is the InChIKey of 2-(2-chloro-5-methylphenoxy)-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is QTXUQJXZYADQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-8-4-5-11(16)12(6-8)19-15-13(14(17)20)9(2)7-10(3)18-15/h4-7H,1-3H3,(H2,17,20).
What are the key properties of 2-(2-chloro-5-methylphenoxy)-4,6-dimethylpyridine-3-carbothioamide?
2-(2-chloro-5-methylphenoxy)-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 306.82 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylphenoxy)-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 61176913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).