2-(4-chloro-2,6-dimethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide

C16H17ClN2OS — CID 63518405

IUPAC2-(4-chloro-2,6-dimethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(Oc2c(C)cc(Cl)cc2C)n1
InChIInChI=1S/C16H17ClN2OS/c1-8-5-11(4)19-16(13(8)15(18)21)20-14-9(2)6-12(17)7-10(14)3/h5-7H,1-4H3,(H2,18,21)
InChIKeyBYCKCBKBKJOIQL-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.40
Rot. Bonds3

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

2-(4-chloro-2,6-dimethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 63518405) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 2-(4-chloro-2,6-dimethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(4-chloro-2,6-dimethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide
PubChem CID63518405
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name2-(4-chloro-2,6-dimethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(Oc2c(C)cc(Cl)cc2C)n1
InChIInChI=1S/C16H17ClN2OS/c1-8-5-11(4)19-16(13(8)15(18)21)20-14-9(2)6-12(17)7-10(14)3/h5-7H,1-4H3,(H2,18,21)
InChIKeyBYCKCBKBKJOIQL-UHFFFAOYSA-N
XLogP4.40
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.40
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-(4-chloro-2,6-dimethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-(4-chloro-2,6-dimethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide (CID 63518405) is 2-(4-chloro-2,6-dimethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(4-chloro-2,6-dimethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-(4-chloro-2,6-dimethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide is Cc1cc(C)c(C(N)=S)c(Oc2c(C)cc(Cl)cc2C)n1.
What is the InChIKey of 2-(4-chloro-2,6-dimethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is BYCKCBKBKJOIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-8-5-11(4)19-16(13(8)15(18)21)20-14-9(2)6-12(17)7-10(14)3/h5-7H,1-4H3,(H2,18,21).
What are the key properties of 2-(4-chloro-2,6-dimethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide?
2-(4-chloro-2,6-dimethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 320.85 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,6-dimethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 63518405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).