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

C18H21NOS — CID 2200390

IUPAC4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
SMILESCc1ccc(CSCCNC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H21NOS/c1-14-3-7-16(8-4-14)13-21-12-11-19-18(20)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3,(H,19,20)
InChIKeySDYMHENLYSZPCW-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.97
Rot. Bonds6

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

4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide (PubChem CID 2200390) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
PubChem CID2200390
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
SMILESCc1ccc(CSCCNC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H21NOS/c1-14-3-7-16(8-4-14)13-21-12-11-19-18(20)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3,(H,19,20)
InChIKeySDYMHENLYSZPCW-UHFFFAOYSA-N
XLogP3.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.97
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 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide?
The IUPAC name of 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide (CID 2200390) is 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide is Cc1ccc(CSCCNC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide?
The InChIKey is SDYMHENLYSZPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-14-3-7-16(8-4-14)13-21-12-11-19-18(20)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3,(H,19,20).
What are the key properties of 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide?
4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide has a molecular weight of 299.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 2200390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).