4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide

C15H21NO2S — CID 111484723

IUPAC4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide
SMILESCCc1ccc(C(=O)NCC2(O)CCSCC2)cc1
InChIInChI=1S/C15H21NO2S/c1-2-12-3-5-13(6-4-12)14(17)16-11-15(18)7-9-19-10-8-15/h3-6,18H,2,7-11H2,1H3,(H,16,17)
InChIKeyWJRVVVZZDCWKIS-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.24
Rot. Bonds4

About 4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide

4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide (PubChem CID 111484723) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide
PubChem CID111484723
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide
SMILESCCc1ccc(C(=O)NCC2(O)CCSCC2)cc1
InChIInChI=1S/C15H21NO2S/c1-2-12-3-5-13(6-4-12)14(17)16-11-15(18)7-9-19-10-8-15/h3-6,18H,2,7-11H2,1H3,(H,16,17)
InChIKeyWJRVVVZZDCWKIS-UHFFFAOYSA-N
XLogP2.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484978
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide
CID 111484729
4-(bromomethyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 102851764
3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484646
2-(4-chlorophenyl)-N-[(4-hydroxythian-4-yl)methyl]acetamide
CID 111484725
1-[[(4-ethylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369298
N-[(4-hydroxythian-4-yl)methyl]-1H-indole-6-carboxamide
CID 111484943
N-(2-amino-2-oxoethyl)-4-ethylbenzamide
CID 60668438
4-ethyl-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]benzamide
CID 124996932
4-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 65119615
3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide
CID 111484716
2-ethyl-N-[(4-hydroxythian-4-yl)methyl]-1,3-thiazole-5-carboxamide
CID 111485009

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide?
The IUPAC name of 4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide (CID 111484723) is 4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide.
What is the SMILES notation for 4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide?
The canonical SMILES for 4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide is CCc1ccc(C(=O)NCC2(O)CCSCC2)cc1.
What is the InChIKey of 4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide?
The InChIKey is WJRVVVZZDCWKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-2-12-3-5-13(6-4-12)14(17)16-11-15(18)7-9-19-10-8-15/h3-6,18H,2,7-11H2,1H3,(H,16,17).
What are the key properties of 4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide?
4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide has a molecular weight of 279.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide is sourced from PubChem (CID 111484723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).