2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone

C15H21BrN2OS — CID 119415276

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
SMILESCc1cc(SCC(=O)N2CCCNCC2)c(C)cc1Br
InChIInChI=1S/C15H21BrN2OS/c1-11-9-14(12(2)8-13(11)16)20-10-15(19)18-6-3-4-17-5-7-18/h8-9,17H,3-7,10H2,1-2H3
InChIKeyQGSLIDWGWADVGW-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.98
Rot. Bonds3

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone (PubChem CID 119415276) has the molecular formula C15H21BrN2OS and a molecular weight of 357.32 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
PubChem CID119415276
Molecular FormulaC15H21BrN2OS
Molecular Weight357.32 g/mol
Exact Mass356.06
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
SMILESCc1cc(SCC(=O)N2CCCNCC2)c(C)cc1Br
InChIInChI=1S/C15H21BrN2OS/c1-11-9-14(12(2)8-13(11)16)20-10-15(19)18-6-3-4-17-5-7-18/h8-9,17H,3-7,10H2,1-2H3
InChIKeyQGSLIDWGWADVGW-UHFFFAOYSA-N
XLogP2.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-1,4-diazepan-5-one
CID 62045580
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(4-methylidenepiperidin-1-yl)ethanone
CID 56537890
1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone
CID 119373841
4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione
CID 66083792
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride
CID 120659643
1-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 78784822
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 56533047
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride
CID 120808758
1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 94698726
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]ethanone
CID 60558281
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide
CID 119450666

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone (CID 119415276) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone is Cc1cc(SCC(=O)N2CCCNCC2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone?
The InChIKey is QGSLIDWGWADVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2OS/c1-11-9-14(12(2)8-13(11)16)20-10-15(19)18-6-3-4-17-5-7-18/h8-9,17H,3-7,10H2,1-2H3.
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone has a molecular weight of 357.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 119415276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).