3-(quinolin-8-ylmethoxy)benzenecarbothioamide

C17H14N2OS — CID 28775042

IUPAC3-(quinolin-8-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1cccc(OCc2cccc3cccnc23)c1
InChIInChI=1S/C17H14N2OS/c18-17(21)13-5-2-8-15(10-13)20-11-14-6-1-4-12-7-3-9-19-16(12)14/h1-10H,11H2,(H2,18,21)
InChIKeyJTSXJWBAZMENFP-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.45
Rot. Bonds4

About 3-(quinolin-8-ylmethoxy)benzenecarbothioamide

3-(quinolin-8-ylmethoxy)benzenecarbothioamide (PubChem CID 28775042) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-(quinolin-8-ylmethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-(quinolin-8-ylmethoxy)benzenecarbothioamide
PubChem CID28775042
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name3-(quinolin-8-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1cccc(OCc2cccc3cccnc23)c1
InChIInChI=1S/C17H14N2OS/c18-17(21)13-5-2-8-15(10-13)20-11-14-6-1-4-12-7-3-9-19-16(12)14/h1-10H,11H2,(H2,18,21)
InChIKeyJTSXJWBAZMENFP-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

3-(quinolin-8-ylmethoxy)benzaldehyde
CID 28775093
3-(quinolin-8-yloxymethyl)pyridine-2-carbothioamide
CID 62895650
quinolin-8-ylmethyl 3-hydroxybenzoate
CID 17392700
8-[(4-bromophenoxy)methyl]quinoline
CID 28775084
3-(quinolin-7-yloxymethyl)pyridine-2-carbothioamide
CID 107313737
3-bromo-5-(quinolin-8-ylmethoxy)aniline
CID 103588108
3-[(4-fluorophenyl)methoxy]benzenecarbothioamide
CID 22686177
4-methyl-2-(quinolin-8-ylmethoxy)benzamide
CID 17419396
3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
CID 65323381
6-(quinolin-8-ylmethylamino)pyridine-3-carbothioamide
CID 81426768
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
2-(quinolin-8-ylmethoxy)ethanamine
CID 62343014

Frequently Asked Questions

What is the IUPAC name of 3-(quinolin-8-ylmethoxy)benzenecarbothioamide?
The IUPAC name of 3-(quinolin-8-ylmethoxy)benzenecarbothioamide (CID 28775042) is 3-(quinolin-8-ylmethoxy)benzenecarbothioamide.
What is the SMILES notation for 3-(quinolin-8-ylmethoxy)benzenecarbothioamide?
The canonical SMILES for 3-(quinolin-8-ylmethoxy)benzenecarbothioamide is NC(=S)c1cccc(OCc2cccc3cccnc23)c1.
What is the InChIKey of 3-(quinolin-8-ylmethoxy)benzenecarbothioamide?
The InChIKey is JTSXJWBAZMENFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c18-17(21)13-5-2-8-15(10-13)20-11-14-6-1-4-12-7-3-9-19-16(12)14/h1-10H,11H2,(H2,18,21).
What are the key properties of 3-(quinolin-8-ylmethoxy)benzenecarbothioamide?
3-(quinolin-8-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 3-(quinolin-8-ylmethoxy)benzenecarbothioamide is sourced from PubChem (CID 28775042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).