4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide

C21H27NOS — CID 43000863

IUPAC4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cccc(CSCCCC(=O)Nc2c(C)cc(C)cc2C)c1
InChIInChI=1S/C21H27NOS/c1-15-7-5-8-19(13-15)14-24-10-6-9-20(23)22-21-17(3)11-16(2)12-18(21)4/h5,7-8,11-13H,6,9-10,14H2,1-4H3,(H,22,23)
InChIKeyIWVGJHYKRNMSNQ-UHFFFAOYSA-N
MW341.52 g/mol
LogP5.57
Rot. Bonds7

About 4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide

4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 43000863) has the molecular formula C21H27NOS and a molecular weight of 341.52 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide.

Molecular Properties

Compound Name4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
PubChem CID43000863
Molecular FormulaC21H27NOS
Molecular Weight341.52 g/mol
Exact Mass341.18
IUPAC Name4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cccc(CSCCCC(=O)Nc2c(C)cc(C)cc2C)c1
InChIInChI=1S/C21H27NOS/c1-15-7-5-8-19(13-15)14-24-10-6-9-20(23)22-21-17(3)11-16(2)12-18(21)4/h5,7-8,11-13H,6,9-10,14H2,1-4H3,(H,22,23)
InChIKeyIWVGJHYKRNMSNQ-UHFFFAOYSA-N
XLogP5.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.52
LogP ≤ 55.57
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

4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
2-[(3-chlorophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 893713
N-(2-aminophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide
CID 62771444
4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide
CID 47068848
N-(4-amino-2,6-dimethylphenyl)-3-(3-methylphenyl)propanamide
CID 79994081
N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide
CID 46575169
4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 31545161
2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
4-bromo-N-(2,4,6-trimethylphenyl)butanamide
CID 18423533
5-phenylmethoxy-N-(2,4,6-trimethylphenyl)pentanamide
CID 142735482
4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 18272553
N-(3-methylphenyl)-N'-(2,4,6-trimethylphenyl)propanediamide
CID 108953012

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide?
The IUPAC name of 4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide (CID 43000863) is 4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide.
What is the SMILES notation for 4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide?
The canonical SMILES for 4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide is Cc1cccc(CSCCCC(=O)Nc2c(C)cc(C)cc2C)c1.
What is the InChIKey of 4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide?
The InChIKey is IWVGJHYKRNMSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NOS/c1-15-7-5-8-19(13-15)14-24-10-6-9-20(23)22-21-17(3)11-16(2)12-18(21)4/h5,7-8,11-13H,6,9-10,14H2,1-4H3,(H,22,23).
What are the key properties of 4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide?
4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 341.52 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide is sourced from PubChem (CID 43000863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).