3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide

C15H15ClN2OS — CID 62895481

IUPAC3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide
SMILESCc1cc(Cl)cc(C)c1OCc1cccnc1C(N)=S
InChIInChI=1S/C15H15ClN2OS/c1-9-6-12(16)7-10(2)14(9)19-8-11-4-3-5-18-13(11)15(17)20/h3-7H,8H2,1-2H3,(H2,17,20)
InChIKeyGZZGKCCKVPIJHU-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.57
Rot. Bonds4

About 3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide

3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide (PubChem CID 62895481) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide
PubChem CID62895481
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide
SMILESCc1cc(Cl)cc(C)c1OCc1cccnc1C(N)=S
InChIInChI=1S/C15H15ClN2OS/c1-9-6-12(16)7-10(2)14(9)19-8-11-4-3-5-18-13(11)15(17)20/h3-7H,8H2,1-2H3,(H2,17,20)
InChIKeyGZZGKCCKVPIJHU-UHFFFAOYSA-N
XLogP3.57
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.57
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-chloro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 62894995
[3-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-pyridinyl]hydrazine
CID 55075282
3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide
CID 63542381
4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide
CID 30052725
3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide
CID 62894313
3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide
CID 62895645
4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 115982909
3-(quinolin-7-yloxymethyl)pyridine-2-carbothioamide
CID 107313737
5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879803
3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide
CID 62894239
3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide
CID 112587680
4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile
CID 65472278

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide (CID 62895481) is 3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide is Cc1cc(Cl)cc(C)c1OCc1cccnc1C(N)=S.
What is the InChIKey of 3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide?
The InChIKey is GZZGKCCKVPIJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-9-6-12(16)7-10(2)14(9)19-8-11-4-3-5-18-13(11)15(17)20/h3-7H,8H2,1-2H3,(H2,17,20).
What are the key properties of 3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide?
3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide has a molecular weight of 306.82 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 62895481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).