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

C18H20ClNOS — CID 4064424

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCSCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClNOS/c1-14-2-4-15(5-3-14)12-20-18(21)10-11-22-13-16-6-8-17(19)9-7-16/h2-9H,10-13H2,1H3,(H,20,21)
InChIKeyGUERYZBHPMZTFV-UHFFFAOYSA-N
MW333.88 g/mol
LogP4.59
Rot. Bonds7

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

3-[(4-chlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 4064424) has the molecular formula C18H20ClNOS and a molecular weight of 333.88 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide
PubChem CID4064424
Molecular FormulaC18H20ClNOS
Molecular Weight333.88 g/mol
Exact Mass333.10
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCSCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClNOS/c1-14-2-4-15(5-3-14)12-20-18(21)10-11-22-13-16-6-8-17(19)9-7-16/h2-9H,10-13H2,1H3,(H,20,21)
InChIKeyGUERYZBHPMZTFV-UHFFFAOYSA-N
XLogP4.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 54.59
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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Related Compounds

3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8798737
3-(4-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 883208
3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 100588605
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide
CID 38016538
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(4-methylphenoxy)butanamide
CID 21367179
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 2284206
N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide
CID 5179110
N-[(4-methylphenyl)methyl]butanamide
CID 835678
2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 38958373
2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 110006919

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide (CID 4064424) is 3-[(4-chlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)CCSCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is GUERYZBHPMZTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNOS/c1-14-2-4-15(5-3-14)12-20-18(21)10-11-22-13-16-6-8-17(19)9-7-16/h2-9H,10-13H2,1H3,(H,20,21).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide?
3-[(4-chlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 333.88 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 4064424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).