S-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]thiohydroxylamine

C23H16BrF3N2S — CID 142461505

IUPACS-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]thiohydroxylamine
SMILESNSc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H16BrF3N2S/c24-17-9-5-15(6-10-17)20-13-14-21(16-7-11-18(30-28)12-8-16)29(20)22-4-2-1-3-19(22)23(25,26)27/h1-14H,28H2
InChIKeyIKDRNSZJGSTURK-UHFFFAOYSA-N
MW489.36 g/mol
LogP7.56
Rot. Bonds4

About S-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]thiohydroxylamine

S-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]thiohydroxylamine (PubChem CID 142461505) has the molecular formula C23H16BrF3N2S and a molecular weight of 489.36 g/mol. Its IUPAC name is S-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]thiohydroxylamine
PubChem CID142461505
Molecular FormulaC23H16BrF3N2S
Molecular Weight489.36 g/mol
Exact Mass488.02
IUPAC NameS-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]thiohydroxylamine
SMILESNSc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H16BrF3N2S/c24-17-9-5-15(6-10-17)20-13-14-21(16-7-11-18(30-28)12-8-16)29(20)22-4-2-1-3-19(22)23(25,26)27/h1-14H,28H2
InChIKeyIKDRNSZJGSTURK-UHFFFAOYSA-N
XLogP7.56
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.36
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromophenyl)-4-(4-fluorophenyl)-5-methyl-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole
CID 164674531
4-[4-Bromo-1-(4-fluorophenyl)-5-methylpyrrol-2-yl]benzenesulfonamide
CID 21221470
2,5-bis(4-bromophenyl)-1-(4-(trifluoromethylsulfonyl)phenyl)-1H-pyrrole
CID 67236489
[4-[2,5-Bis(4-bromophenyl)pyrrol-1-yl]phenyl]-pentafluoro-lambda6-sulfane
CID 90861020
4-[5-(4-Bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzenesulfonamide
CID 135368256
3-[5-(4-Bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]aniline
CID 135368279
4-[5-(4-Bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile
CID 135368345
1-[[4-[5-(4-Bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl]-4-methylpiperazine
CID 142461389
N-[[3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 142461397
4-[5-(4-Bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]aniline
CID 142461434
2-(4-Bromophenyl)-5-(3-nitrosophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole
CID 142461436
1-[3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N,N-dimethylmethanamine
CID 142461452

Frequently Asked Questions

What is the IUPAC name of S-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]thiohydroxylamine (CID 142461505) is S-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]thiohydroxylamine is NSc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of S-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]thiohydroxylamine?
The InChIKey is IKDRNSZJGSTURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF3N2S/c24-17-9-5-15(6-10-17)20-13-14-21(16-7-11-18(30-28)12-8-16)29(20)22-4-2-1-3-19(22)23(25,26)27/h1-14H,28H2.
What are the key properties of S-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]thiohydroxylamine?
S-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]thiohydroxylamine has a molecular weight of 489.36 g/mol, XLogP of 7.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]thiohydroxylamine is sourced from PubChem (CID 142461505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).