N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide

C19H20N2OS — CID 46653390

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NCCSCc2ccccc2C#N)c1C
InChIInChI=1S/C19H20N2OS/c1-14-6-5-9-18(15(14)2)19(22)21-10-11-23-13-17-8-4-3-7-16(17)12-20/h3-9H,10-11,13H2,1-2H3,(H,21,22)
InChIKeyVGPQJNGBBDSBFZ-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.84
Rot. Bonds6

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide (PubChem CID 46653390) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide
PubChem CID46653390
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NCCSCc2ccccc2C#N)c1C
InChIInChI=1S/C19H20N2OS/c1-14-6-5-9-18(15(14)2)19(22)21-10-11-23-13-17-8-4-3-7-16(17)12-20/h3-9H,10-11,13H2,1-2H3,(H,21,22)
InChIKeyVGPQJNGBBDSBFZ-UHFFFAOYSA-N
XLogP3.84
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.84
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-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
CID 8757035
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide
CID 8757159
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]thiophene-3-carboxamide
CID 8757192
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide
CID 24515813
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
CID 2279724
4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide
CID 17495051
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 47113018
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 8757113
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide
CID 24548866
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
2,3-dimethoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 100530508

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide (CID 46653390) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)NCCSCc2ccccc2C#N)c1C.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide?
The InChIKey is VGPQJNGBBDSBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-14-6-5-9-18(15(14)2)19(22)21-10-11-23-13-17-8-4-3-7-16(17)12-20/h3-9H,10-11,13H2,1-2H3,(H,21,22).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide has a molecular weight of 324.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide is sourced from PubChem (CID 46653390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).