N-[(4-methyl-3-sulfanylphenyl)methyl]propanamide

C11H15NOS — CID 91363182

IUPACN-[(4-methyl-3-sulfanylphenyl)methyl]propanamide
SMILESCCC(=O)NCc1ccc(C)c(S)c1
InChIInChI=1S/C11H15NOS/c1-3-11(13)12-7-9-5-4-8(2)10(14)6-9/h4-6,14H,3,7H2,1-2H3,(H,12,13)
InChIKeyVJQMAXDFEQICTA-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.31
Rot. Bonds3

About N-[(4-methyl-3-sulfanylphenyl)methyl]propanamide

N-[(4-methyl-3-sulfanylphenyl)methyl]propanamide (PubChem CID 91363182) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is N-[(4-methyl-3-sulfanylphenyl)methyl]propanamide.

Molecular Properties

Compound NameN-[(4-methyl-3-sulfanylphenyl)methyl]propanamide
PubChem CID91363182
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC NameN-[(4-methyl-3-sulfanylphenyl)methyl]propanamide
SMILESCCC(=O)NCc1ccc(C)c(S)c1
InChIInChI=1S/C11H15NOS/c1-3-11(13)12-7-9-5-4-8(2)10(14)6-9/h4-6,14H,3,7H2,1-2H3,(H,12,13)
InChIKeyVJQMAXDFEQICTA-UHFFFAOYSA-N
XLogP2.31
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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2-chloro-N-[(3-hydroxy-4-methylphenyl)methyl]acetamide
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N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one
CID 131010200
N-[[4-(ethylamino)phenyl]methyl]propanamide
CID 59197954
N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide
CID 21050646
N-[(3-bromo-4-methoxyphenyl)methyl]propanamide
CID 110780657
3-[(propanoylamino)methyl]benzoic acid
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N-[(2,4,5-trimethylphenyl)methyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-3-sulfanylphenyl)methyl]propanamide?
The IUPAC name of N-[(4-methyl-3-sulfanylphenyl)methyl]propanamide (CID 91363182) is N-[(4-methyl-3-sulfanylphenyl)methyl]propanamide.
What is the SMILES notation for N-[(4-methyl-3-sulfanylphenyl)methyl]propanamide?
The canonical SMILES for N-[(4-methyl-3-sulfanylphenyl)methyl]propanamide is CCC(=O)NCc1ccc(C)c(S)c1.
What is the InChIKey of N-[(4-methyl-3-sulfanylphenyl)methyl]propanamide?
The InChIKey is VJQMAXDFEQICTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-3-11(13)12-7-9-5-4-8(2)10(14)6-9/h4-6,14H,3,7H2,1-2H3,(H,12,13).
What are the key properties of N-[(4-methyl-3-sulfanylphenyl)methyl]propanamide?
N-[(4-methyl-3-sulfanylphenyl)methyl]propanamide has a molecular weight of 209.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-3-sulfanylphenyl)methyl]propanamide is sourced from PubChem (CID 91363182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).