3-(4-butan-2-ylphenoxy)pyridine-4-carbothioamide

C16H18N2OS — CID 107664883

IUPAC3-(4-butan-2-ylphenoxy)pyridine-4-carbothioamide
SMILESCCC(C)c1ccc(Oc2cnccc2C(N)=S)cc1
InChIInChI=1S/C16H18N2OS/c1-3-11(2)12-4-6-13(7-5-12)19-15-10-18-9-8-14(15)16(17)20/h4-11H,3H2,1-2H3,(H2,17,20)
InChIKeyLCHGTASNIUVDGG-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.02
Rot. Bonds5

About 3-(4-butan-2-ylphenoxy)pyridine-4-carbothioamide

3-(4-butan-2-ylphenoxy)pyridine-4-carbothioamide (PubChem CID 107664883) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenoxy)pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-(4-butan-2-ylphenoxy)pyridine-4-carbothioamide
PubChem CID107664883
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name3-(4-butan-2-ylphenoxy)pyridine-4-carbothioamide
SMILESCCC(C)c1ccc(Oc2cnccc2C(N)=S)cc1
InChIInChI=1S/C16H18N2OS/c1-3-11(2)12-4-6-13(7-5-12)19-15-10-18-9-8-14(15)16(17)20/h4-11H,3H2,1-2H3,(H2,17,20)
InChIKeyLCHGTASNIUVDGG-UHFFFAOYSA-N
XLogP4.02
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butan-2-ylphenoxy)pyridine-4-carboxylic acid
CID 104629426
3-(1-ethylpyrazol-4-yl)oxypyridine-4-carbothioamide
CID 116801318
3-(4-butan-2-ylphenoxy)pyridine
CID 143794326
4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
CID 107664887
3-(1-ethoxypropan-2-yloxy)pyridine-4-carbothioamide
CID 103488300
3-(4-ethyl-2-methoxyphenoxy)pyridine-4-carbothioamide
CID 107664918
3-(4-butan-2-ylphenoxy)-N'-hydroxypyridine-2-carboximidamide
CID 136809913
3-(butan-2-ylamino)pyridine-4-carbothioamide
CID 114288006
3-amino-4-(4-butan-2-ylphenoxy)benzamide
CID 107663745
4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide
CID 107664941
[4-(4-butan-2-ylphenoxy)phenyl]methanamine
CID 107663619
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenoxy)pyridine-4-carbothioamide?
The IUPAC name of 3-(4-butan-2-ylphenoxy)pyridine-4-carbothioamide (CID 107664883) is 3-(4-butan-2-ylphenoxy)pyridine-4-carbothioamide.
What is the SMILES notation for 3-(4-butan-2-ylphenoxy)pyridine-4-carbothioamide?
The canonical SMILES for 3-(4-butan-2-ylphenoxy)pyridine-4-carbothioamide is CCC(C)c1ccc(Oc2cnccc2C(N)=S)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenoxy)pyridine-4-carbothioamide?
The InChIKey is LCHGTASNIUVDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-3-11(2)12-4-6-13(7-5-12)19-15-10-18-9-8-14(15)16(17)20/h4-11H,3H2,1-2H3,(H2,17,20).
What are the key properties of 3-(4-butan-2-ylphenoxy)pyridine-4-carbothioamide?
3-(4-butan-2-ylphenoxy)pyridine-4-carbothioamide has a molecular weight of 286.40 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenoxy)pyridine-4-carbothioamide is sourced from PubChem (CID 107664883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).