3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one

C23H23BrN2OS — CID 56696437

IUPAC3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one
SMILESCN(C)c1ccc(C(CC(=O)c2ccc(Br)cc2)Sc2ccccc2N)cc1
InChIInChI=1S/C23H23BrN2OS/c1-26(2)19-13-9-17(10-14-19)23(28-22-6-4-3-5-20(22)25)15-21(27)16-7-11-18(24)12-8-16/h3-14,23H,15,25H2,1-2H3
InChIKeyVVTDGIMUWGTGTI-UHFFFAOYSA-N
MW455.42 g/mol
LogP6.20
Rot. Bonds7

About 3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one

3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one (PubChem CID 56696437) has the molecular formula C23H23BrN2OS and a molecular weight of 455.42 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one
PubChem CID56696437
Molecular FormulaC23H23BrN2OS
Molecular Weight455.42 g/mol
Exact Mass454.07
IUPAC Name3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one
SMILESCN(C)c1ccc(C(CC(=O)c2ccc(Br)cc2)Sc2ccccc2N)cc1
InChIInChI=1S/C23H23BrN2OS/c1-26(2)19-13-9-17(10-14-19)23(28-22-6-4-3-5-20(22)25)15-21(27)16-7-11-18(24)12-8-16/h3-14,23H,15,25H2,1-2H3
InChIKeyVVTDGIMUWGTGTI-UHFFFAOYSA-N
XLogP6.20
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.42
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one
CID 2731559
(3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 27017485
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251
3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 2733066
(3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 6977327
(3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one
CID 1212518
3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one
CID 2943484
S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate
CID 54590097
(3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one
CID 27013514
3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one
CID 86096922
2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid
CID 7214500
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one (CID 56696437) is 3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one is CN(C)c1ccc(C(CC(=O)c2ccc(Br)cc2)Sc2ccccc2N)cc1.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one?
The InChIKey is VVTDGIMUWGTGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2OS/c1-26(2)19-13-9-17(10-14-19)23(28-22-6-4-3-5-20(22)25)15-21(27)16-7-11-18(24)12-8-16/h3-14,23H,15,25H2,1-2H3.
What are the key properties of 3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one?
3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one has a molecular weight of 455.42 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one is sourced from PubChem (CID 56696437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).