2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide

C13H19NO2S — CID 115186573

IUPAC2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
SMILESCCC(CO)C(=O)NCc1ccc(SC)cc1
InChIInChI=1S/C13H19NO2S/c1-3-11(9-15)13(16)14-8-10-4-6-12(17-2)7-5-10/h4-7,11,15H,3,8-9H2,1-2H3,(H,14,16)
InChIKeyGNAJVFWDKXTWNW-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.04
Rot. Bonds6

About 2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide

2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide (PubChem CID 115186573) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
PubChem CID115186573
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
SMILESCCC(CO)C(=O)NCc1ccc(SC)cc1
InChIInChI=1S/C13H19NO2S/c1-3-11(9-15)13(16)14-8-10-4-6-12(17-2)7-5-10/h4-7,11,15H,3,8-9H2,1-2H3,(H,14,16)
InChIKeyGNAJVFWDKXTWNW-UHFFFAOYSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 115186990
2-amino-3-methyl-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride
CID 119747912
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 46830480
3-amino-2-hydroxy-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115180561
2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride
CID 119302802
2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
CID 2979936
N-[2-(4-fluorophenyl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186683
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea
CID 111454837
N-[(4-ethoxy-3-methylphenyl)methyl]-2-(hydroxymethyl)butanamide
CID 115186556
N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide
CID 115166260
2-(4-chlorophenyl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 47380839
2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
CID 43467247

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide?
The IUPAC name of 2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide (CID 115186573) is 2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide?
The canonical SMILES for 2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide is CCC(CO)C(=O)NCc1ccc(SC)cc1.
What is the InChIKey of 2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide?
The InChIKey is GNAJVFWDKXTWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-11(9-15)13(16)14-8-10-4-6-12(17-2)7-5-10/h4-7,11,15H,3,8-9H2,1-2H3,(H,14,16).
What are the key properties of 2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide?
2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide has a molecular weight of 253.37 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide is sourced from PubChem (CID 115186573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).