N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide

C17H19NOS — CID 2289178

IUPACN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
SMILESCc1ccc(CSCCNC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H19NOS/c1-14-7-9-15(10-8-14)13-20-12-11-18-17(19)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,18,19)
InChIKeyNDNGBIYACWLZQZ-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.66
Rot. Bonds6

About N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide (PubChem CID 2289178) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
PubChem CID2289178
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
SMILESCc1ccc(CSCCNC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H19NOS/c1-14-7-9-15(10-8-14)13-20-12-11-18-17(19)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,18,19)
InChIKeyNDNGBIYACWLZQZ-UHFFFAOYSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide?
The IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide (CID 2289178) is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide is Cc1ccc(CSCCNC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide?
The InChIKey is NDNGBIYACWLZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-14-7-9-15(10-8-14)13-20-12-11-18-17(19)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,18,19).
What are the key properties of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide?
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide has a molecular weight of 285.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 2289178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).