2-[4-(2-hydroxyethyl)phenoxy]-4,6-dimethylpyridine-3-carbothioamide

C16H18N2O2S — CID 107708866

IUPAC2-[4-(2-hydroxyethyl)phenoxy]-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(Oc2ccc(CCO)cc2)n1
InChIInChI=1S/C16H18N2O2S/c1-10-9-11(2)18-16(14(10)15(17)21)20-13-5-3-12(4-6-13)7-8-19/h3-6,9,19H,7-8H2,1-2H3,(H2,17,21)
InChIKeyXCSYJEIINHXHBH-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.66
Rot. Bonds5

About 2-[4-(2-hydroxyethyl)phenoxy]-4,6-dimethylpyridine-3-carbothioamide

2-[4-(2-hydroxyethyl)phenoxy]-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 107708866) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)phenoxy]-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)phenoxy]-4,6-dimethylpyridine-3-carbothioamide
PubChem CID107708866
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-[4-(2-hydroxyethyl)phenoxy]-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(Oc2ccc(CCO)cc2)n1
InChIInChI=1S/C16H18N2O2S/c1-10-9-11(2)18-16(14(10)15(17)21)20-13-5-3-12(4-6-13)7-8-19/h3-6,9,19H,7-8H2,1-2H3,(H2,17,21)
InChIKeyXCSYJEIINHXHBH-UHFFFAOYSA-N
XLogP2.66
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide
CID 61176908
4,6-dimethyl-2-(4-propan-2-ylphenoxy)pyridine-3-carbothioamide
CID 61176530
2-[4-(hydroxymethyl)phenoxy]-4,6-dimethylpyridine-3-carboximidamide
CID 61229142
N'-hydroxy-2-[4-(hydroxymethyl)phenoxy]-4,6-dimethylpyridine-3-carboximidamide
CID 61228172
2-(3,5-difluorophenoxy)-4,6-dimethylpyridine-3-carbothioamide
CID 62786363
2-(2,3-dimethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide
CID 61176715
2,6-dimethyl-4-(4-propylphenoxy)pyridine-3-carbothioamide
CID 81035299
2-(4-chloro-2,6-dimethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide
CID 63518405
2-(2-chloro-5-methylphenoxy)-4,6-dimethylpyridine-3-carbothioamide
CID 61176913
2-[4-(2-hydroxyethyl)phenoxy]-6-methylpyridine-4-carboxamide
CID 107709693
6-[4-(2-hydroxyethyl)phenoxy]-5-methylpyridine-3-carbaldehyde
CID 107709147
2-[4-[(5-bromo-3-methyl-2-pyridinyl)oxy]phenyl]ethanol
CID 107709601

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)phenoxy]-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-[4-(2-hydroxyethyl)phenoxy]-4,6-dimethylpyridine-3-carbothioamide (CID 107708866) is 2-[4-(2-hydroxyethyl)phenoxy]-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)phenoxy]-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-[4-(2-hydroxyethyl)phenoxy]-4,6-dimethylpyridine-3-carbothioamide is Cc1cc(C)c(C(N)=S)c(Oc2ccc(CCO)cc2)n1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)phenoxy]-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is XCSYJEIINHXHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-10-9-11(2)18-16(14(10)15(17)21)20-13-5-3-12(4-6-13)7-8-19/h3-6,9,19H,7-8H2,1-2H3,(H2,17,21).
What are the key properties of 2-[4-(2-hydroxyethyl)phenoxy]-4,6-dimethylpyridine-3-carbothioamide?
2-[4-(2-hydroxyethyl)phenoxy]-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 302.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)phenoxy]-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 107708866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).