N-benzyl-2-(3-methylsulfanylanilino)propanamide

C17H20N2OS — CID 4882997

IUPACN-benzyl-2-(3-methylsulfanylanilino)propanamide
SMILESCSc1cccc(NC(C)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C17H20N2OS/c1-13(19-15-9-6-10-16(11-15)21-2)17(20)18-12-14-7-4-3-5-8-14/h3-11,13,19H,12H2,1-2H3,(H,18,20)
InChIKeyIEQBTKZISVHHJP-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.53
Rot. Bonds6

About N-benzyl-2-(3-methylsulfanylanilino)propanamide

N-benzyl-2-(3-methylsulfanylanilino)propanamide (PubChem CID 4882997) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is N-benzyl-2-(3-methylsulfanylanilino)propanamide.

Molecular Properties

Compound NameN-benzyl-2-(3-methylsulfanylanilino)propanamide
PubChem CID4882997
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC NameN-benzyl-2-(3-methylsulfanylanilino)propanamide
SMILESCSc1cccc(NC(C)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C17H20N2OS/c1-13(19-15-9-6-10-16(11-15)21-2)17(20)18-12-14-7-4-3-5-8-14/h3-11,13,19H,12H2,1-2H3,(H,18,20)
InChIKeyIEQBTKZISVHHJP-UHFFFAOYSA-N
XLogP3.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-methylsulfanylanilino)propanamide?
The IUPAC name of N-benzyl-2-(3-methylsulfanylanilino)propanamide (CID 4882997) is N-benzyl-2-(3-methylsulfanylanilino)propanamide.
What is the SMILES notation for N-benzyl-2-(3-methylsulfanylanilino)propanamide?
The canonical SMILES for N-benzyl-2-(3-methylsulfanylanilino)propanamide is CSc1cccc(NC(C)C(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-2-(3-methylsulfanylanilino)propanamide?
The InChIKey is IEQBTKZISVHHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-13(19-15-9-6-10-16(11-15)21-2)17(20)18-12-14-7-4-3-5-8-14/h3-11,13,19H,12H2,1-2H3,(H,18,20).
What are the key properties of N-benzyl-2-(3-methylsulfanylanilino)propanamide?
N-benzyl-2-(3-methylsulfanylanilino)propanamide has a molecular weight of 300.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-methylsulfanylanilino)propanamide is sourced from PubChem (CID 4882997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).