2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide

C19H23NOS — CID 23801401

IUPAC2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide
SMILESCCC(SCc1ccccc1)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C19H23NOS/c1-4-18(22-13-16-8-6-5-7-9-16)19(21)20-17-11-10-14(2)15(3)12-17/h5-12,18H,4,13H2,1-3H3,(H,20,21)
InChIKeyLZAIQNMGTGLLJG-UHFFFAOYSA-N
MW313.47 g/mol
LogP4.95
Rot. Bonds6

About 2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide

2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide (PubChem CID 23801401) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide
PubChem CID23801401
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide
SMILESCCC(SCc1ccccc1)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C19H23NOS/c1-4-18(22-13-16-8-6-5-7-9-16)19(21)20-17-11-10-14(2)15(3)12-17/h5-12,18H,4,13H2,1-3H3,(H,20,21)
InChIKeyLZAIQNMGTGLLJG-UHFFFAOYSA-N
XLogP4.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
CID 2271946
(2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide
CID 1257680
2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
CID 23801430
N-(3,4-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293336
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-dimethylphenyl)butanamide
CID 23743056
2-benzylsulfanyl-1-phenylbutan-1-one
CID 13220723
2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)butanamide
CID 42739472
(2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
CID 94019252
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
(2S)-2-benzylsulfanyl-N-(9-ethylcarbazol-3-yl)propanamide
CID 124582604
(2R)-N-(3-acetamidophenyl)-2-benzylsulfanylpropanamide
CID 7389232
N-(3,4-dimethylphenyl)-3-(ethylamino)-2-methylpropanamide
CID 62852690

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide?
The IUPAC name of 2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide (CID 23801401) is 2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide?
The canonical SMILES for 2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide is CCC(SCc1ccccc1)C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of 2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide?
The InChIKey is LZAIQNMGTGLLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-4-18(22-13-16-8-6-5-7-9-16)19(21)20-17-11-10-14(2)15(3)12-17/h5-12,18H,4,13H2,1-3H3,(H,20,21).
What are the key properties of 2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide?
2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide has a molecular weight of 313.47 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide is sourced from PubChem (CID 23801401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).