4-(pyridin-2-ylmethoxy)benzenecarbothioamide

C13H12N2OS — CID 24690240

IUPAC4-(pyridin-2-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C13H12N2OS/c14-13(17)10-4-6-12(7-5-10)16-9-11-3-1-2-8-15-11/h1-8H,9H2,(H2,14,17)
InChIKeyBGAXSHORYIJTKL-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.29
Rot. Bonds4

About 4-(pyridin-2-ylmethoxy)benzenecarbothioamide

4-(pyridin-2-ylmethoxy)benzenecarbothioamide (PubChem CID 24690240) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-(pyridin-2-ylmethoxy)benzenecarbothioamide
PubChem CID24690240
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name4-(pyridin-2-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C13H12N2OS/c14-13(17)10-4-6-12(7-5-10)16-9-11-3-1-2-8-15-11/h1-8H,9H2,(H2,14,17)
InChIKeyBGAXSHORYIJTKL-UHFFFAOYSA-N
XLogP2.29
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.29
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

N'-hydroxy-4-(pyridin-2-ylmethoxy)benzenecarboximidamide
CID 24698261
2-(pyridin-4-yloxymethyl)pyridine
CID 58505689
N'-hydroxy-2-[4-(pyridin-2-ylmethoxy)phenyl]ethanimidamide
CID 24703645
6-(2-pyridin-2-ylethoxy)pyridine-3-carbothioamide
CID 43128879
(1R)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethanamine
CID 30121102
N-methyl-N-(2-methylpropyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 71998783
2-(pyridin-1-ium-4-yloxymethyl)pyridine
CID 59293395
3-[4-(pyridin-2-ylmethoxy)phenyl]propan-1-amine
CID 117095285
2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid
CID 18958983
2-[[4-(tetrazol-1-yl)phenoxy]methyl]pyridine
CID 16764721
3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide
CID 61389061
[2-(pyridin-2-ylmethoxy)phenyl]thiourea
CID 169357255

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylmethoxy)benzenecarbothioamide?
The IUPAC name of 4-(pyridin-2-ylmethoxy)benzenecarbothioamide (CID 24690240) is 4-(pyridin-2-ylmethoxy)benzenecarbothioamide.
What is the SMILES notation for 4-(pyridin-2-ylmethoxy)benzenecarbothioamide?
The canonical SMILES for 4-(pyridin-2-ylmethoxy)benzenecarbothioamide is NC(=S)c1ccc(OCc2ccccn2)cc1.
What is the InChIKey of 4-(pyridin-2-ylmethoxy)benzenecarbothioamide?
The InChIKey is BGAXSHORYIJTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c14-13(17)10-4-6-12(7-5-10)16-9-11-3-1-2-8-15-11/h1-8H,9H2,(H2,14,17).
What are the key properties of 4-(pyridin-2-ylmethoxy)benzenecarbothioamide?
4-(pyridin-2-ylmethoxy)benzenecarbothioamide has a molecular weight of 244.32 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylmethoxy)benzenecarbothioamide is sourced from PubChem (CID 24690240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).