2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide

C19H22BrNOS2 — CID 2972921

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1cccc(CSCCNC(=O)CSCc2ccc(Br)cc2)c1
InChIInChI=1S/C19H22BrNOS2/c1-15-3-2-4-17(11-15)13-23-10-9-21-19(22)14-24-12-16-5-7-18(20)8-6-16/h2-8,11H,9-10,12-14H2,1H3,(H,21,22)
InChIKeySBGRFDVJWHNLLW-UHFFFAOYSA-N
MW424.43 g/mol
LogP5.04
Rot. Bonds9

About 2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide

2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 2972921) has the molecular formula C19H22BrNOS2 and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID2972921
Molecular FormulaC19H22BrNOS2
Molecular Weight424.43 g/mol
Exact Mass423.03
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1cccc(CSCCNC(=O)CSCc2ccc(Br)cc2)c1
InChIInChI=1S/C19H22BrNOS2/c1-15-3-2-4-17(11-15)13-23-10-9-21-19(22)14-24-12-16-5-7-18(20)8-6-16/h2-8,11H,9-10,12-14H2,1H3,(H,21,22)
InChIKeySBGRFDVJWHNLLW-UHFFFAOYSA-N
XLogP5.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119432009
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 92680272
2-(3-chlorophenyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 100650916
2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 80538249
(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107834203
1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748357
3-(2,6-dichlorophenyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 100600308
2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide
CID 84603000
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
N-(2-benzylsulfanylethyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 7488695
N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 111447960
(2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid
CID 167866436

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide (CID 2972921) is 2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide is Cc1cccc(CSCCNC(=O)CSCc2ccc(Br)cc2)c1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is SBGRFDVJWHNLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNOS2/c1-15-3-2-4-17(11-15)13-23-10-9-21-19(22)14-24-12-16-5-7-18(20)8-6-16/h2-8,11H,9-10,12-14H2,1H3,(H,21,22).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide?
2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 424.43 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 2972921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).