3-methoxy-4-[(6-methoxy-2-pyridinyl)methoxy]benzenecarbothioamide

C15H16N2O3S — CID 63986880

IUPAC3-methoxy-4-[(6-methoxy-2-pyridinyl)methoxy]benzenecarbothioamide
SMILESCOc1cccc(COc2ccc(C(N)=S)cc2OC)n1
InChIInChI=1S/C15H16N2O3S/c1-18-13-8-10(15(16)21)6-7-12(13)20-9-11-4-3-5-14(17-11)19-2/h3-8H,9H2,1-2H3,(H2,16,21)
InChIKeyQUXXBZWUUWWRJP-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.31
Rot. Bonds6

About 3-methoxy-4-[(6-methoxy-2-pyridinyl)methoxy]benzenecarbothioamide

3-methoxy-4-[(6-methoxy-2-pyridinyl)methoxy]benzenecarbothioamide (PubChem CID 63986880) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-methoxy-4-[(6-methoxy-2-pyridinyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-methoxy-4-[(6-methoxy-2-pyridinyl)methoxy]benzenecarbothioamide
PubChem CID63986880
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name3-methoxy-4-[(6-methoxy-2-pyridinyl)methoxy]benzenecarbothioamide
SMILESCOc1cccc(COc2ccc(C(N)=S)cc2OC)n1
InChIInChI=1S/C15H16N2O3S/c1-18-13-8-10(15(16)21)6-7-12(13)20-9-11-4-3-5-14(17-11)19-2/h3-8H,9H2,1-2H3,(H2,16,21)
InChIKeyQUXXBZWUUWWRJP-UHFFFAOYSA-N
XLogP2.31
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260
5-methoxy-2-[(6-methoxy-2-pyridinyl)methoxy]aniline
CID 63990956
1-[5-bromo-2-[(6-methoxy-2-pyridinyl)methoxy]phenyl]ethanol
CID 63986899
4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide
CID 107703833
4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide
CID 22681311
2-[(6-methoxy-2-pyridinyl)methoxy]-4-methylaniline
CID 63991349
2-[(4-bromo-2-methylphenoxy)methyl]-6-methoxypyridine
CID 63986285
3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide
CID 107743137
4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide
CID 80693896
2-[2-[(6-methoxy-2-pyridinyl)methoxy]-5-methylphenyl]ethanamine
CID 63985124
(1R)-1-[5-bromo-2-[(6-methoxy-2-pyridinyl)methoxy]phenyl]ethanamine
CID 63992927
1-[2-[(6-methoxy-2-pyridinyl)methoxy]-5-methylphenyl]propan-2-amine
CID 63985125

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(6-methoxy-2-pyridinyl)methoxy]benzenecarbothioamide?
The IUPAC name of 3-methoxy-4-[(6-methoxy-2-pyridinyl)methoxy]benzenecarbothioamide (CID 63986880) is 3-methoxy-4-[(6-methoxy-2-pyridinyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 3-methoxy-4-[(6-methoxy-2-pyridinyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 3-methoxy-4-[(6-methoxy-2-pyridinyl)methoxy]benzenecarbothioamide is COc1cccc(COc2ccc(C(N)=S)cc2OC)n1.
What is the InChIKey of 3-methoxy-4-[(6-methoxy-2-pyridinyl)methoxy]benzenecarbothioamide?
The InChIKey is QUXXBZWUUWWRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-18-13-8-10(15(16)21)6-7-12(13)20-9-11-4-3-5-14(17-11)19-2/h3-8H,9H2,1-2H3,(H2,16,21).
What are the key properties of 3-methoxy-4-[(6-methoxy-2-pyridinyl)methoxy]benzenecarbothioamide?
3-methoxy-4-[(6-methoxy-2-pyridinyl)methoxy]benzenecarbothioamide has a molecular weight of 304.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(6-methoxy-2-pyridinyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 63986880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).