N-[(4-methylphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide

C19H23NOS — CID 4086402

IUPACN-[(4-methylphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide
SMILESCc1ccc(CNC(=O)CCSCc2ccc(C)cc2)cc1
InChIInChI=1S/C19H23NOS/c1-15-3-7-17(8-4-15)13-20-19(21)11-12-22-14-18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3,(H,20,21)
InChIKeyKHCLUIGMGCZDNC-UHFFFAOYSA-N
MW313.47 g/mol
LogP4.24
Rot. Bonds7

About N-[(4-methylphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide

N-[(4-methylphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide (PubChem CID 4086402) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide
PubChem CID4086402
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC NameN-[(4-methylphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide
SMILESCc1ccc(CNC(=O)CCSCc2ccc(C)cc2)cc1
InChIInChI=1S/C19H23NOS/c1-15-3-7-17(8-4-15)13-20-19(21)11-12-22-14-18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3,(H,20,21)
InChIKeyKHCLUIGMGCZDNC-UHFFFAOYSA-N
XLogP4.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.24
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-[(4-methylphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide (CID 4086402) is N-[(4-methylphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide is Cc1ccc(CNC(=O)CCSCc2ccc(C)cc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide?
The InChIKey is KHCLUIGMGCZDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-15-3-7-17(8-4-15)13-20-19(21)11-12-22-14-18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3,(H,20,21).
What are the key properties of N-[(4-methylphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide?
N-[(4-methylphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide has a molecular weight of 313.47 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 4086402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).