4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide

C13H18FNOS — CID 115635798

IUPAC4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide
SMILESCSCCCCNC(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C13H18FNOS/c1-10-9-11(5-6-12(10)14)13(16)15-7-3-4-8-17-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyNIOMUQJLKDXSJC-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.01
Rot. Bonds6

About 4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide

4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide (PubChem CID 115635798) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide
PubChem CID115635798
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide
SMILESCSCCCCNC(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C13H18FNOS/c1-10-9-11(5-6-12(10)14)13(16)15-7-3-4-8-17-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyNIOMUQJLKDXSJC-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-methyl-N-(6-methylsulfanylhexyl)benzamide
CID 113412198
4-fluoro-N-(5-hydroxypentyl)-3-methylbenzamide
CID 107317159
N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide
CID 106845201
N-(3-aminopropyl)-4-fluoro-3-methylbenzamide
CID 63208781
3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide
CID 103957170
N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide
CID 63210296
2-fluoro-N-(4-methylsulfanylbutyl)pyridine-4-carboxamide
CID 115635789
4-fluoro-2-methyl-N-(5-methylsulfanylpentyl)benzamide
CID 104920099
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-methylbenzamide
CID 78995301
4-iodo-N-(5-methylsulfanylpentyl)benzamide
CID 104920149
N-(3,3-dimethylbutyl)-4-fluoro-3-methylbenzamide
CID 115611491
4-fluoro-3-methyl-N-(3-methylbutyl)benzamide
CID 63212522

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide?
The IUPAC name of 4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide (CID 115635798) is 4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide?
The canonical SMILES for 4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide is CSCCCCNC(=O)c1ccc(F)c(C)c1.
What is the InChIKey of 4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide?
The InChIKey is NIOMUQJLKDXSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-10-9-11(5-6-12(10)14)13(16)15-7-3-4-8-17-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide?
4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide has a molecular weight of 255.36 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide is sourced from PubChem (CID 115635798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).