2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide

C15H16N2OS — CID 43345578

IUPAC2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide
SMILESCc1ccc(C)c(Oc2cc(C(N)=S)ccn2)c1C
InChIInChI=1S/C15H16N2OS/c1-9-4-5-10(2)14(11(9)3)18-13-8-12(15(16)19)6-7-17-13/h4-8H,1-3H3,(H2,16,19)
InChIKeyXDWUKUGZBKITMW-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.43
Rot. Bonds3

About 2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide

2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide (PubChem CID 43345578) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide
PubChem CID43345578
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide
SMILESCc1ccc(C)c(Oc2cc(C(N)=S)ccn2)c1C
InChIInChI=1S/C15H16N2OS/c1-9-4-5-10(2)14(11(9)3)18-13-8-12(15(16)19)6-7-17-13/h4-8H,1-3H3,(H2,16,19)
InChIKeyXDWUKUGZBKITMW-UHFFFAOYSA-N
XLogP3.43
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylphenoxy)pyridine-4-carbothioamide
CID 24710338
2-(2,6-dimethylphenoxy)pyridine-4-carboximidamide
CID 24710757
2-(2-methylquinolin-8-yl)oxypyridine-4-carbothioamide
CID 43352182
2-(2,2,2-trifluoroethoxy)pyridine-4-carbothioamide
CID 24697236
2-[(5-chloro-3-pyridinyl)oxy]pyridine-4-carbothioamide
CID 64600981
2-[2-(dimethylamino)ethoxy]pyridine-4-carbothioamide
CID 61102474
2-methylsulfonylpyridine-4-carbothioamide
CID 47003466
2-(2,3-dihydro-1H-inden-5-yloxy)pyridine-4-carbothioamide
CID 28825096
2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide
CID 43123431
2-(4-bromo-2-chlorophenoxy)pyridine-4-carbothioamide
CID 28893016
2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide
CID 81278245
2-pentan-2-yloxypyridine-4-carbothioamide
CID 102981810

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide?
The IUPAC name of 2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide (CID 43345578) is 2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide.
What is the SMILES notation for 2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide?
The canonical SMILES for 2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide is Cc1ccc(C)c(Oc2cc(C(N)=S)ccn2)c1C.
What is the InChIKey of 2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide?
The InChIKey is XDWUKUGZBKITMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-9-4-5-10(2)14(11(9)3)18-13-8-12(15(16)19)6-7-17-13/h4-8H,1-3H3,(H2,16,19).
What are the key properties of 2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide?
2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide has a molecular weight of 272.37 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide is sourced from PubChem (CID 43345578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).