2-chloro-6-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide

C15H15ClN2O2S — CID 82887239

IUPAC2-chloro-6-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide
SMILESCOc1cc(C)nc(COc2cccc(Cl)c2C(N)=S)c1
InChIInChI=1S/C15H15ClN2O2S/c1-9-6-11(19-2)7-10(18-9)8-20-13-5-3-4-12(16)14(13)15(17)21/h3-7H,8H2,1-2H3,(H2,17,21)
InChIKeyBFNOLYAHYYFMKZ-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.27
Rot. Bonds5

About 2-chloro-6-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide

2-chloro-6-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide (PubChem CID 82887239) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 2-chloro-6-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide
PubChem CID82887239
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name2-chloro-6-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide
SMILESCOc1cc(C)nc(COc2cccc(Cl)c2C(N)=S)c1
InChIInChI=1S/C15H15ClN2O2S/c1-9-6-11(19-2)7-10(18-9)8-20-13-5-3-4-12(16)14(13)15(17)21/h3-7H,8H2,1-2H3,(H2,17,21)
InChIKeyBFNOLYAHYYFMKZ-UHFFFAOYSA-N
XLogP3.27
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(3,5-dimethoxyphenoxy)benzenecarbothioamide
CID 62497559
4-chloro-3-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]aniline
CID 82891927
2-chloro-6-(4-methoxyphenoxy)benzenecarbothioamide
CID 62497049
[2-fluoro-6-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]phenyl]methanamine
CID 82891847
2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 113277340
2-[(5-chloro-2-methylphenoxy)methyl]-4-methoxy-6-methylpyridine
CID 82895251
2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]-4-methoxy-6-methylpyridine
CID 82888902
2-chloro-6-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 62496881
5-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]aniline
CID 82891995
2-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]-4-methoxy-6-methylpyridine
CID 82885946
1-[5-chloro-2-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]phenyl]ethanol
CID 82887022
3-[2-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]phenyl]prop-2-yn-1-amine
CID 82884234

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide (CID 82887239) is 2-chloro-6-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide is COc1cc(C)nc(COc2cccc(Cl)c2C(N)=S)c1.
What is the InChIKey of 2-chloro-6-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide?
The InChIKey is BFNOLYAHYYFMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-9-6-11(19-2)7-10(18-9)8-20-13-5-3-4-12(16)14(13)15(17)21/h3-7H,8H2,1-2H3,(H2,17,21).
What are the key properties of 2-chloro-6-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide?
2-chloro-6-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide has a molecular weight of 322.82 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 82887239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).