2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide

C13H18BrNOS — CID 967739

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNOS/c1-3-15(4-2)13(16)10-17-9-11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3
InChIKeySCGMZNFCUGZMNI-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.55
Rot. Bonds6

About 2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide

2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide (PubChem CID 967739) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide
PubChem CID967739
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNOS/c1-3-15(4-2)13(16)10-17-9-11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3
InChIKeySCGMZNFCUGZMNI-UHFFFAOYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-diethyl-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 60629714
N,N-diethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide
CID 83518576
N,N-diethyl-2-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylsulfanyl]acetamide
CID 91653153
2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide
CID 114233566
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
CID 54901266
3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid
CID 61006968
2-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 79387561
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
CID 119206308
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]-N-propan-2-ylacetamide
CID 24657890
2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132612721
2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethylacetamide
CID 78786758
2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 2972310

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide (CID 967739) is 2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide?
The InChIKey is SCGMZNFCUGZMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-3-15(4-2)13(16)10-17-9-11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide?
2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide has a molecular weight of 316.26 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 967739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).