S-[2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]thiohydroxylamine

C21H16BrN3S — CID 88909956

IUPACS-[2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]thiohydroxylamine
SMILESNSc1ccccc1-c1ccc2nc(/C=C/c3cccc(Br)c3)[nH]c2c1
InChIInChI=1S/C21H16BrN3S/c22-16-5-3-4-14(12-16)8-11-21-24-18-10-9-15(13-19(18)25-21)17-6-1-2-7-20(17)26-23/h1-13H,23H2,(H,24,25)/b11-8+
InChIKeySFPDKGIOAFJNGI-DHZHZOJOSA-N
MW422.35 g/mol
LogP6.13
Rot. Bonds4

About S-[2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]thiohydroxylamine

S-[2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]thiohydroxylamine (PubChem CID 88909956) has the molecular formula C21H16BrN3S and a molecular weight of 422.35 g/mol. Its IUPAC name is S-[2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]thiohydroxylamine
PubChem CID88909956
Molecular FormulaC21H16BrN3S
Molecular Weight422.35 g/mol
Exact Mass421.02
IUPAC NameS-[2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]thiohydroxylamine
SMILESNSc1ccccc1-c1ccc2nc(/C=C/c3cccc(Br)c3)[nH]c2c1
InChIInChI=1S/C21H16BrN3S/c22-16-5-3-4-14(12-16)8-11-21-24-18-10-9-15(13-19(18)25-21)17-6-1-2-7-20(17)26-23/h1-13H,23H2,(H,24,25)/b11-8+
InChIKeySFPDKGIOAFJNGI-DHZHZOJOSA-N
XLogP6.13
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.35
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]thiohydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]thiohydroxylamine?
The IUPAC name of S-[2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]thiohydroxylamine (CID 88909956) is S-[2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]thiohydroxylamine is NSc1ccccc1-c1ccc2nc(/C=C/c3cccc(Br)c3)[nH]c2c1.
What is the InChIKey of S-[2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]thiohydroxylamine?
The InChIKey is SFPDKGIOAFJNGI-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H16BrN3S/c22-16-5-3-4-14(12-16)8-11-21-24-18-10-9-15(13-19(18)25-21)17-6-1-2-7-20(17)26-23/h1-13H,23H2,(H,24,25)/b11-8+.
What are the key properties of S-[2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]thiohydroxylamine?
S-[2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]thiohydroxylamine has a molecular weight of 422.35 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]thiohydroxylamine is sourced from PubChem (CID 88909956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).