2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one

C17H19NOS — CID 165361452

IUPAC2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccc(C(=O)C(C)NCc2ccccc2)cc1
InChIInChI=1S/C17H19NOS/c1-13(18-12-14-6-4-3-5-7-14)17(19)15-8-10-16(20-2)11-9-15/h3-11,13,18H,12H2,1-2H3
InChIKeyBLPODMGHNWNNJH-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.77
Rot. Bonds6

About 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one

2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one (PubChem CID 165361452) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one
PubChem CID165361452
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccc(C(=O)C(C)NCc2ccccc2)cc1
InChIInChI=1S/C17H19NOS/c1-13(18-12-14-6-4-3-5-7-14)17(19)15-8-10-16(20-2)11-9-15/h3-11,13,18H,12H2,1-2H3
InChIKeyBLPODMGHNWNNJH-UHFFFAOYSA-N
XLogP3.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one?
The IUPAC name of 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one (CID 165361452) is 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one is CSc1ccc(C(=O)C(C)NCc2ccccc2)cc1.
What is the InChIKey of 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one?
The InChIKey is BLPODMGHNWNNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-13(18-12-14-6-4-3-5-7-14)17(19)15-8-10-16(20-2)11-9-15/h3-11,13,18H,12H2,1-2H3.
What are the key properties of 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one?
2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one has a molecular weight of 285.41 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 165361452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).