N-[1-(2,4-dimethylphenyl)propyl]-2-propan-2-ylsulfanylbenzamide

C21H27NOS — CID 132652311

IUPACN-[1-(2,4-dimethylphenyl)propyl]-2-propan-2-ylsulfanylbenzamide
SMILESCCC(NC(=O)c1ccccc1SC(C)C)c1ccc(C)cc1C
InChIInChI=1S/C21H27NOS/c1-6-19(17-12-11-15(4)13-16(17)5)22-21(23)18-9-7-8-10-20(18)24-14(2)3/h7-14,19H,6H2,1-5H3,(H,22,23)
InChIKeyXYEXXEATWDASKV-UHFFFAOYSA-N
MW341.52 g/mol
LogP5.69
Rot. Bonds6

About N-[1-(2,4-dimethylphenyl)propyl]-2-propan-2-ylsulfanylbenzamide

N-[1-(2,4-dimethylphenyl)propyl]-2-propan-2-ylsulfanylbenzamide (PubChem CID 132652311) has the molecular formula C21H27NOS and a molecular weight of 341.52 g/mol. Its IUPAC name is N-[1-(2,4-dimethylphenyl)propyl]-2-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethylphenyl)propyl]-2-propan-2-ylsulfanylbenzamide
PubChem CID132652311
Molecular FormulaC21H27NOS
Molecular Weight341.52 g/mol
Exact Mass341.18
IUPAC NameN-[1-(2,4-dimethylphenyl)propyl]-2-propan-2-ylsulfanylbenzamide
SMILESCCC(NC(=O)c1ccccc1SC(C)C)c1ccc(C)cc1C
InChIInChI=1S/C21H27NOS/c1-6-19(17-12-11-15(4)13-16(17)5)22-21(23)18-9-7-8-10-20(18)24-14(2)3/h7-14,19H,6H2,1-5H3,(H,22,23)
InChIKeyXYEXXEATWDASKV-UHFFFAOYSA-N
XLogP5.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.52
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(4-methylphenyl)propyl]-2-propan-2-ylsulfanylbenzamide
CID 99132104
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-ethylsulfanylbenzamide
CID 99132067
N-[(1R)-1-(2,4-dimethylphenyl)propyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 99932630
N-pentan-3-yl-2-propan-2-ylsulfanylbenzamide
CID 17224632
N-[1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 132670901
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methoxy-2-methyl-5-propan-2-ylbenzamide
CID 100716496
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-methylbenzamide
CID 28633869
N-[(1S)-1-(2,4-dimethylphenyl)propyl]pyridine-3-carboxamide
CID 100629953
N-[1-(2,4-dimethylphenyl)propyl]-4-propan-2-yloxybenzamide
CID 132651077
N-[(1R)-1-(4-methylphenyl)propyl]-2-methylsulfanylbenzamide
CID 28575186
N-[1-(2,4-dimethylphenyl)propyl]-2-(3-methylphenoxy)propanamide
CID 132651072
2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide
CID 132652757

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylphenyl)propyl]-2-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-[1-(2,4-dimethylphenyl)propyl]-2-propan-2-ylsulfanylbenzamide (CID 132652311) is N-[1-(2,4-dimethylphenyl)propyl]-2-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-[1-(2,4-dimethylphenyl)propyl]-2-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-[1-(2,4-dimethylphenyl)propyl]-2-propan-2-ylsulfanylbenzamide is CCC(NC(=O)c1ccccc1SC(C)C)c1ccc(C)cc1C.
What is the InChIKey of N-[1-(2,4-dimethylphenyl)propyl]-2-propan-2-ylsulfanylbenzamide?
The InChIKey is XYEXXEATWDASKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NOS/c1-6-19(17-12-11-15(4)13-16(17)5)22-21(23)18-9-7-8-10-20(18)24-14(2)3/h7-14,19H,6H2,1-5H3,(H,22,23).
What are the key properties of N-[1-(2,4-dimethylphenyl)propyl]-2-propan-2-ylsulfanylbenzamide?
N-[1-(2,4-dimethylphenyl)propyl]-2-propan-2-ylsulfanylbenzamide has a molecular weight of 341.52 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylphenyl)propyl]-2-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 132652311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).