N-butyl-2-methylsulfanylbenzamide

C12H17NOS — CID 59510338

IUPACN-butyl-2-methylsulfanylbenzamide
SMILESCCCCNC(=O)c1ccccc1SC
InChIInChI=1S/C12H17NOS/c1-3-4-9-13-12(14)10-7-5-6-8-11(10)15-2/h5-8H,3-4,9H2,1-2H3,(H,13,14)
InChIKeyCSNDZKLCEPJMFZ-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.94
Rot. Bonds5

About N-butyl-2-methylsulfanylbenzamide

N-butyl-2-methylsulfanylbenzamide (PubChem CID 59510338) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is N-butyl-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-butyl-2-methylsulfanylbenzamide
PubChem CID59510338
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameN-butyl-2-methylsulfanylbenzamide
SMILESCCCCNC(=O)c1ccccc1SC
InChIInChI=1S/C12H17NOS/c1-3-4-9-13-12(14)10-7-5-6-8-11(10)15-2/h5-8H,3-4,9H2,1-2H3,(H,13,14)
InChIKeyCSNDZKLCEPJMFZ-UHFFFAOYSA-N
XLogP2.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.94
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

N-(4-cyanobutyl)-2-methylsulfanylbenzamide
CID 78929278
N-(5-hydroxy-4-methylpentyl)-2-methylsulfanylbenzamide
CID 103861423
N-(2-methoxyethyl)-2-methylsulfanylbenzamide
CID 5090487
N-pentyl-2-propylsulfanylbenzamide
CID 17310366
N-[3-[benzyl(methyl)amino]propyl]-2-methylsulfanylbenzamide
CID 17474341
N-butyl-2-(2-cyanophenyl)sulfanylbenzamide
CID 36711444
N-(2-tert-butylsulfanylethyl)-2-methylsulfanylbenzamide
CID 2224882
2-methylsulfanyl-N-(2-phenoxyethyl)benzamide
CID 26903219
2-methylsulfanyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 39964497
2-(pentylcarbamoyl)benzoate
CID 7429981
N-benzyl-2-methylsulfanylbenzamide
CID 966900
N-butyl-2-(1-fluoroethyl)benzamide
CID 170393539

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methylsulfanylbenzamide?
The IUPAC name of N-butyl-2-methylsulfanylbenzamide (CID 59510338) is N-butyl-2-methylsulfanylbenzamide.
What is the SMILES notation for N-butyl-2-methylsulfanylbenzamide?
The canonical SMILES for N-butyl-2-methylsulfanylbenzamide is CCCCNC(=O)c1ccccc1SC.
What is the InChIKey of N-butyl-2-methylsulfanylbenzamide?
The InChIKey is CSNDZKLCEPJMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-4-9-13-12(14)10-7-5-6-8-11(10)15-2/h5-8H,3-4,9H2,1-2H3,(H,13,14).
What are the key properties of N-butyl-2-methylsulfanylbenzamide?
N-butyl-2-methylsulfanylbenzamide has a molecular weight of 223.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methylsulfanylbenzamide is sourced from PubChem (CID 59510338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).