2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C18H20BrNOS — CID 1248119

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSCc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C18H20BrNOS/c1-12-8-13(2)18(14(3)9-12)20-17(21)11-22-10-15-4-6-16(19)7-5-15/h4-9H,10-11H2,1-3H3,(H,20,21)
InChIKeyRIYAWYGUIQNPNI-UHFFFAOYSA-N
MW378.34 g/mol
LogP5.25
Rot. Bonds5

About 2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 1248119) has the molecular formula C18H20BrNOS and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID1248119
Molecular FormulaC18H20BrNOS
Molecular Weight378.34 g/mol
Exact Mass377.04
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSCc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C18H20BrNOS/c1-12-8-13(2)18(14(3)9-12)20-17(21)11-22-10-15-4-6-16(19)7-5-15/h4-9H,10-11H2,1-3H3,(H,20,21)
InChIKeyRIYAWYGUIQNPNI-UHFFFAOYSA-N
XLogP5.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.34
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 893713
2-[(4-bromophenyl)methylsulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 30666834
(2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 2542823
methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
CID 2968046
2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 4105609
N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 8712604
N-(3,5-dimethylphenyl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 875236
2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1333269
2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 46581013
2-[(4-bromophenyl)methylsulfanyl]-N-(2-chlorophenyl)acetamide
CID 1265415
2-[(3-bromophenyl)methylsulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 30546775
2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2972921

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 1248119) is 2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSCc2ccc(Br)cc2)c(C)c1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is RIYAWYGUIQNPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNOS/c1-12-8-13(2)18(14(3)9-12)20-17(21)11-22-10-15-4-6-16(19)7-5-15/h4-9H,10-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 378.34 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 1248119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).