5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide

C15H15FN2OS — CID 63293162

IUPAC5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1COCCc1ccccn1
InChIInChI=1S/C15H15FN2OS/c16-12-5-4-11(14(9-12)15(17)20)10-19-8-6-13-3-1-2-7-18-13/h1-5,7,9H,6,8,10H2,(H2,17,20)
InChIKeyNEPVKVOGIMTCOZ-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.61
Rot. Bonds6

About 5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide

5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide (PubChem CID 63293162) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is 5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide
PubChem CID63293162
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1COCCc1ccccn1
InChIInChI=1S/C15H15FN2OS/c16-12-5-4-11(14(9-12)15(17)20)10-19-8-6-13-3-1-2-7-18-13/h1-5,7,9H,6,8,10H2,(H2,17,20)
InChIKeyNEPVKVOGIMTCOZ-UHFFFAOYSA-N
XLogP2.61
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide
CID 82826599
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 82788247
3-fluoro-4-(2-pyridin-2-ylethoxymethyl)benzenecarboximidamide
CID 29006279
4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide
CID 64765776
2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63290816
4-fluoro-3-(2-pyridin-2-ylethoxymethyl)benzonitrile
CID 43128871
2-fluoro-4-(2-pyridin-2-ylethoxymethyl)benzoic acid
CID 106698358
2-[(2-chloro-4-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292648
2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292817
2-[2-(2-pyridin-2-ylethoxymethyl)phenyl]acetohydrazide
CID 115465175
4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)benzenecarbothioamide
CID 64766178
4-fluoro-2-(propoxymethyl)benzenecarbothioamide
CID 64763604

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide (CID 63293162) is 5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide is NC(=S)c1cc(F)ccc1COCCc1ccccn1.
What is the InChIKey of 5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide?
The InChIKey is NEPVKVOGIMTCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2OS/c16-12-5-4-11(14(9-12)15(17)20)10-19-8-6-13-3-1-2-7-18-13/h1-5,7,9H,6,8,10H2,(H2,17,20).
What are the key properties of 5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide?
5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide has a molecular weight of 290.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-pyridin-2-ylethoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 63293162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).