1-bromo-4-isothiocyanatobenzene

C7H4BrNS — CID 16133

IUPAC1-bromo-4-isothiocyanatobenzene
SMILESS=C=Nc1ccc(Br)cc1
InChIInChI=1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKeyXQACWEBGSZBLRG-UHFFFAOYSA-N
MW214.09 g/mol
LogP3.18
Rot. Bonds1

About 1-bromo-4-isothiocyanatobenzene

1-bromo-4-isothiocyanatobenzene (PubChem CID 16133) has the molecular formula C7H4BrNS and a molecular weight of 214.09 g/mol. Its IUPAC name is 1-bromo-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1-bromo-4-isothiocyanatobenzene
PubChem CID16133
Molecular FormulaC7H4BrNS
Molecular Weight214.09 g/mol
Exact Mass212.92
IUPAC Name1-bromo-4-isothiocyanatobenzene
SMILESS=C=Nc1ccc(Br)cc1
InChIInChI=1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKeyXQACWEBGSZBLRG-UHFFFAOYSA-N
XLogP3.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.09
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-bromo-4-isothiocyanatobenzene with MolForge

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

Launch Full Analysis

Related Compounds

Phenyl Isothiocyanate
CID 7673
4-Bromoaniline
CID 7807
4-Bromophenyl isocyanate
CID 75609
1-(4-Bromophenyl)-3,3-dimethyl-1-triazene
CID 81652
4-Bromo-3-fluoroaniline
CID 821848
1-Azido-4-bromobenzene
CID 75005
1-Bromo-4-nitrosobenzene
CID 346563
N-(4-bromophenyl)-4-chlorodithiazol-5-imine
CID 715703
3-Bromophenyl Isothiocyanate
CID 16481
4-Bromo-2-fluoroaniline
CID 123050
4-Bromo-2-iodoaniline
CID 823934
((4-Bromophenyl)imino)dimethyl-lambda6-sulfanone
CID 323550

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-isothiocyanatobenzene?
The IUPAC name of 1-bromo-4-isothiocyanatobenzene (CID 16133) is 1-bromo-4-isothiocyanatobenzene.
What is the SMILES notation for 1-bromo-4-isothiocyanatobenzene?
The canonical SMILES for 1-bromo-4-isothiocyanatobenzene is S=C=Nc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-isothiocyanatobenzene?
The InChIKey is XQACWEBGSZBLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H.
What are the key properties of 1-bromo-4-isothiocyanatobenzene?
1-bromo-4-isothiocyanatobenzene has a molecular weight of 214.09 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-isothiocyanatobenzene is sourced from PubChem (CID 16133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).