4-(quinolin-5-yloxymethyl)benzenecarbothioamide

C17H14N2OS — CID 103044813

IUPAC4-(quinolin-5-yloxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(COc2cccc3ncccc23)cc1
InChIInChI=1S/C17H14N2OS/c18-17(21)13-8-6-12(7-9-13)11-20-16-5-1-4-15-14(16)3-2-10-19-15/h1-10H,11H2,(H2,18,21)
InChIKeyFLDIRVUFGVXBSZ-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.45
Rot. Bonds4

About 4-(quinolin-5-yloxymethyl)benzenecarbothioamide

4-(quinolin-5-yloxymethyl)benzenecarbothioamide (PubChem CID 103044813) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-(quinolin-5-yloxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(quinolin-5-yloxymethyl)benzenecarbothioamide
PubChem CID103044813
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name4-(quinolin-5-yloxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(COc2cccc3ncccc23)cc1
InChIInChI=1S/C17H14N2OS/c18-17(21)13-8-6-12(7-9-13)11-20-16-5-1-4-15-14(16)3-2-10-19-15/h1-10H,11H2,(H2,18,21)
InChIKeyFLDIRVUFGVXBSZ-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

4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide
CID 103044812
2-[(4-carbamothioylphenyl)methoxy]benzamide
CID 24702610
4-phenylmethoxyquinoline
CID 11299312
O-quinolin-5-ylhydroxylamine;hydrochloride
CID 162421843
2-(quinolin-6-ylmethoxy)benzenecarbothioamide
CID 28776448
4-(quinolin-8-yloxymethyl)benzenecarboximidamide
CID 28825198
5-(9-bromononoxy)quinoline
CID 103044601
5-[(4,6-dichloro-3-pyridinyl)methoxy]quinoline
CID 103044604
quinolin-5-yloxyphosphonamidous acid
CID 175462416
2-quinolin-5-yloxyacetaldehyde
CID 103045247
6-phenylmethoxyquinolin-5-amine
CID 43809775
(4-methyl-3-quinolin-5-yloxyphenyl)methanamine
CID 103045285

Frequently Asked Questions

What is the IUPAC name of 4-(quinolin-5-yloxymethyl)benzenecarbothioamide?
The IUPAC name of 4-(quinolin-5-yloxymethyl)benzenecarbothioamide (CID 103044813) is 4-(quinolin-5-yloxymethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(quinolin-5-yloxymethyl)benzenecarbothioamide?
The canonical SMILES for 4-(quinolin-5-yloxymethyl)benzenecarbothioamide is NC(=S)c1ccc(COc2cccc3ncccc23)cc1.
What is the InChIKey of 4-(quinolin-5-yloxymethyl)benzenecarbothioamide?
The InChIKey is FLDIRVUFGVXBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c18-17(21)13-8-6-12(7-9-13)11-20-16-5-1-4-15-14(16)3-2-10-19-15/h1-10H,11H2,(H2,18,21).
What are the key properties of 4-(quinolin-5-yloxymethyl)benzenecarbothioamide?
4-(quinolin-5-yloxymethyl)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 4-(quinolin-5-yloxymethyl)benzenecarbothioamide is sourced from PubChem (CID 103044813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).