[(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

C18H22BrN2OS+ — CID 9263737

IUPAC[(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCC[C@H]([NH2+]CC(=O)Nc1ccccc1SC)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2OS/c1-3-15(13-8-10-14(19)11-9-13)20-12-18(22)21-16-6-4-5-7-17(16)23-2/h4-11,15,20H,3,12H2,1-2H3,(H,21,22)/p+1/t15-/m0/s1
InChIKeyUFIVJAHFIIPRQD-HNNXBMFYSA-O
MW394.36 g/mol
LogP3.82
Rot. Bonds7

About [(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

[(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (PubChem CID 9263737) has the molecular formula C18H22BrN2OS+ and a molecular weight of 394.36 g/mol. Its IUPAC name is [(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
PubChem CID9263737
Molecular FormulaC18H22BrN2OS+
Molecular Weight394.36 g/mol
Exact Mass393.06
IUPAC Name[(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCC[C@H]([NH2+]CC(=O)Nc1ccccc1SC)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2OS/c1-3-15(13-8-10-14(19)11-9-13)20-12-18(22)21-16-6-4-5-7-17(16)23-2/h4-11,15,20H,3,12H2,1-2H3,(H,21,22)/p+1/t15-/m0/s1
InChIKeyUFIVJAHFIIPRQD-HNNXBMFYSA-O
XLogP3.82
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9263642
[(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium
CID 9263413
[(1R)-1-(4-bromophenyl)propyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]azanium
CID 9263710
[(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
CID 8710771
[(1R)-1-(4-bromophenyl)propyl]-[2-(2,6-diethylanilino)-2-oxoethyl]azanium
CID 9263599
[(1R)-1-(4-bromophenyl)propyl]-[2-(ethylcarbamoylamino)-2-oxoethyl]azanium
CID 9263277
3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide
CID 112811989
[(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium
CID 8643776
[(1R)-1-(4-bromophenyl)propyl]-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]azanium
CID 8643284
[(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
CID 9348692
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9254131
2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 9376746

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (CID 9263737) is [(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is CC[C@H]([NH2+]CC(=O)Nc1ccccc1SC)c1ccc(Br)cc1.
What is the InChIKey of [(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The InChIKey is UFIVJAHFIIPRQD-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H21BrN2OS/c1-3-15(13-8-10-14(19)11-9-13)20-12-18(22)21-16-6-4-5-7-17(16)23-2/h4-11,15,20H,3,12H2,1-2H3,(H,21,22)/p+1/t15-/m0/s1.
What are the key properties of [(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
[(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium has a molecular weight of 394.36 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9263737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).