4-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbothioamide

C14H13ClN2OS — CID 55154938

IUPAC4-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbothioamide
SMILESCc1cc(Cl)cc(C)c1Oc1ccnc(C(N)=S)c1
InChIInChI=1S/C14H13ClN2OS/c1-8-5-10(15)6-9(2)13(8)18-11-3-4-17-12(7-11)14(16)19/h3-7H,1-2H3,(H2,16,19)
InChIKeyQZUQGJHRFHKBFG-UHFFFAOYSA-N
MW292.79 g/mol
LogP3.78
Rot. Bonds3

About 4-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbothioamide

4-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbothioamide (PubChem CID 55154938) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 4-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbothioamide
PubChem CID55154938
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name4-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbothioamide
SMILESCc1cc(Cl)cc(C)c1Oc1ccnc(C(N)=S)c1
InChIInChI=1S/C14H13ClN2OS/c1-8-5-10(15)6-9(2)13(8)18-11-3-4-17-12(7-11)14(16)19/h3-7H,1-2H3,(H2,16,19)
InChIKeyQZUQGJHRFHKBFG-UHFFFAOYSA-N
XLogP3.78
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbothioamide?
The IUPAC name of 4-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbothioamide (CID 55154938) is 4-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbothioamide.
What is the SMILES notation for 4-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbothioamide?
The canonical SMILES for 4-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbothioamide is Cc1cc(Cl)cc(C)c1Oc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbothioamide?
The InChIKey is QZUQGJHRFHKBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-8-5-10(15)6-9(2)13(8)18-11-3-4-17-12(7-11)14(16)19/h3-7H,1-2H3,(H2,16,19).
What are the key properties of 4-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbothioamide?
4-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbothioamide has a molecular weight of 292.79 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbothioamide is sourced from PubChem (CID 55154938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).