2-(quinolin-6-ylmethoxy)benzenecarbothioamide

C17H14N2OS — CID 28776448

IUPAC2-(quinolin-6-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCc1ccc2ncccc2c1
InChIInChI=1S/C17H14N2OS/c18-17(21)14-5-1-2-6-16(14)20-11-12-7-8-15-13(10-12)4-3-9-19-15/h1-10H,11H2,(H2,18,21)
InChIKeyPZXTZKLMDDWMCK-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.45
Rot. Bonds4

About 2-(quinolin-6-ylmethoxy)benzenecarbothioamide

2-(quinolin-6-ylmethoxy)benzenecarbothioamide (PubChem CID 28776448) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(quinolin-6-ylmethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-(quinolin-6-ylmethoxy)benzenecarbothioamide
PubChem CID28776448
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name2-(quinolin-6-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCc1ccc2ncccc2c1
InChIInChI=1S/C17H14N2OS/c18-17(21)14-5-1-2-6-16(14)20-11-12-7-8-15-13(10-12)4-3-9-19-15/h1-10H,11H2,(H2,18,21)
InChIKeyPZXTZKLMDDWMCK-UHFFFAOYSA-N
XLogP3.45
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.45
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

[2-(quinolin-6-ylmethoxy)phenyl]methanol
CID 28776532
6-[[2-(bromomethyl)phenoxy]methyl]quinoline
CID 43324575
3-(quinolin-6-ylmethoxy)pyridine-2-carboxylic acid
CID 61380083
2-methyl-6-(quinolin-6-ylmethoxy)aniline
CID 43438024
[5-fluoro-2-(quinolin-6-ylmethoxy)phenyl]methanol
CID 107698620
2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide
CID 28602236
2,5-dimethyl-4-(quinolin-6-ylmethoxy)aniline
CID 63180873
[4-methyl-3-(quinolin-6-ylmethoxy)phenyl]methanamine
CID 107655742
[5-bromo-2-(quinolin-6-ylmethoxy)phenyl]methanamine
CID 28981655
6-[(6-chloropyridazin-4-yl)oxymethyl]quinoline
CID 171090319
6-[[4-(chloromethyl)-2-fluorophenoxy]methyl]quinoline
CID 107691122
4-(quinolin-5-yloxymethyl)benzenecarbothioamide
CID 103044813

Frequently Asked Questions

What is the IUPAC name of 2-(quinolin-6-ylmethoxy)benzenecarbothioamide?
The IUPAC name of 2-(quinolin-6-ylmethoxy)benzenecarbothioamide (CID 28776448) is 2-(quinolin-6-ylmethoxy)benzenecarbothioamide.
What is the SMILES notation for 2-(quinolin-6-ylmethoxy)benzenecarbothioamide?
The canonical SMILES for 2-(quinolin-6-ylmethoxy)benzenecarbothioamide is NC(=S)c1ccccc1OCc1ccc2ncccc2c1.
What is the InChIKey of 2-(quinolin-6-ylmethoxy)benzenecarbothioamide?
The InChIKey is PZXTZKLMDDWMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c18-17(21)14-5-1-2-6-16(14)20-11-12-7-8-15-13(10-12)4-3-9-19-15/h1-10H,11H2,(H2,18,21).
What are the key properties of 2-(quinolin-6-ylmethoxy)benzenecarbothioamide?
2-(quinolin-6-ylmethoxy)benzenecarbothioamide has a molecular weight of 294.38 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(quinolin-6-ylmethoxy)benzenecarbothioamide is sourced from PubChem (CID 28776448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).