2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide

C12H17NOS — CID 47160172

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide
SMILESCc1ccc(C)c(CSC(C)C(N)=O)c1
InChIInChI=1S/C12H17NOS/c1-8-4-5-9(2)11(6-8)7-15-10(3)12(13)14/h4-6,10H,7H2,1-3H3,(H2,13,14)
InChIKeyJNKSPHYFDSKYNY-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.41
Rot. Bonds4

About 2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide

2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide (PubChem CID 47160172) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide
PubChem CID47160172
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide
SMILESCc1ccc(C)c(CSC(C)C(N)=O)c1
InChIInChI=1S/C12H17NOS/c1-8-4-5-9(2)11(6-8)7-15-10(3)12(13)14/h4-6,10H,7H2,1-3H3,(H2,13,14)
InChIKeyJNKSPHYFDSKYNY-UHFFFAOYSA-N
XLogP2.41
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,5-dimethylphenyl)methylsulfanyl]propanamide
CID 47160181
2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride
CID 126459934
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43092549
1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one
CID 103451453
(2,5-dimethylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylpentanoate
CID 8934238
1,4-dimethyl-2-(methylsulfanylmethyl)benzene
CID 11768926
1-(2,5-dimethylphenyl)-4-methylpentan-2-one
CID 61481922
methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate
CID 78765913
1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one
CID 94780171
2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one
CID 62394273
2-[(2,5-dimethylphenyl)methylamino]ethylurea
CID 83111203
(2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775700

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide (CID 47160172) is 2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide is Cc1ccc(C)c(CSC(C)C(N)=O)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide?
The InChIKey is JNKSPHYFDSKYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-8-4-5-9(2)11(6-8)7-15-10(3)12(13)14/h4-6,10H,7H2,1-3H3,(H2,13,14).
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide?
2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide has a molecular weight of 223.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 47160172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).