N-(4-cyanobutyl)-2-methylsulfanylbenzamide

C13H16N2OS — CID 78929278

IUPACN-(4-cyanobutyl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCCCCC#N
InChIInChI=1S/C13H16N2OS/c1-17-12-8-4-3-7-11(12)13(16)15-10-6-2-5-9-14/h3-4,7-8H,2,5-6,10H2,1H3,(H,15,16)
InChIKeyBOZOPABHAFPEFY-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.83
Rot. Bonds6

About N-(4-cyanobutyl)-2-methylsulfanylbenzamide

N-(4-cyanobutyl)-2-methylsulfanylbenzamide (PubChem CID 78929278) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-(4-cyanobutyl)-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(4-cyanobutyl)-2-methylsulfanylbenzamide
PubChem CID78929278
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-(4-cyanobutyl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCCCCC#N
InChIInChI=1S/C13H16N2OS/c1-17-12-8-4-3-7-11(12)13(16)15-10-6-2-5-9-14/h3-4,7-8H,2,5-6,10H2,1H3,(H,15,16)
InChIKeyBOZOPABHAFPEFY-UHFFFAOYSA-N
XLogP2.83
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-methylsulfanylbenzamide
CID 59510338
N-(5-hydroxy-4-methylpentyl)-2-methylsulfanylbenzamide
CID 103861423
N-(2-methoxyethyl)-2-methylsulfanylbenzamide
CID 5090487
2-chloro-N-(3-cyanopropyl)benzamide
CID 62666629
N-(4-cyanobutyl)-2,3,4-trifluorobenzamide
CID 79749440
N-[3-[benzyl(methyl)amino]propyl]-2-methylsulfanylbenzamide
CID 17474341
N-(2-tert-butylsulfanylethyl)-2-methylsulfanylbenzamide
CID 2224882
N-(4-cyanobutyl)-2-methoxypyridine-3-carboxamide
CID 63284776
1-N,4-N-bis(5-cyanopentyl)benzene-1,4-dicarboxamide
CID 11783188
2-methylsulfanyl-N-(2-phenoxyethyl)benzamide
CID 26903219
4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid
CID 43354952
N-benzyl-2-methylsulfanylbenzamide
CID 966900

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanobutyl)-2-methylsulfanylbenzamide?
The IUPAC name of N-(4-cyanobutyl)-2-methylsulfanylbenzamide (CID 78929278) is N-(4-cyanobutyl)-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(4-cyanobutyl)-2-methylsulfanylbenzamide?
The canonical SMILES for N-(4-cyanobutyl)-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NCCCCC#N.
What is the InChIKey of N-(4-cyanobutyl)-2-methylsulfanylbenzamide?
The InChIKey is BOZOPABHAFPEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-17-12-8-4-3-7-11(12)13(16)15-10-6-2-5-9-14/h3-4,7-8H,2,5-6,10H2,1H3,(H,15,16).
What are the key properties of N-(4-cyanobutyl)-2-methylsulfanylbenzamide?
N-(4-cyanobutyl)-2-methylsulfanylbenzamide has a molecular weight of 248.35 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanobutyl)-2-methylsulfanylbenzamide is sourced from PubChem (CID 78929278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).