4-Fluorophenyl isothiocyanate

C7H4FNS — CID 15241

IUPAC1-fluoro-4-isothiocyanatobenzene
SMILESC1=CC(=CC=C1N=C=S)F
InChIInChI=1S/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKeyNFIUJHJMCQQYDL-UHFFFAOYSA-N
MW153.18 g/mol
LogP3.40
Rot. Bonds1

About 4-Fluorophenyl isothiocyanate

4-Fluorophenyl isothiocyanate (PubChem CID 15241) has the molecular formula C7H4FNS and a molecular weight of 153.18 g/mol. Its IUPAC name is 1-fluoro-4-isothiocyanatobenzene.

Molecular Properties

Compound Name4-Fluorophenyl isothiocyanate
PubChem CID15241
Molecular FormulaC7H4FNS
Molecular Weight153.18 g/mol
Exact Mass153.00
IUPAC Name1-fluoro-4-isothiocyanatobenzene
SMILESC1=CC(=CC=C1N=C=S)F
InChIInChI=1S/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKeyNFIUJHJMCQQYDL-UHFFFAOYSA-N
XLogP3.40
TPSA44.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity146

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-Fluorophenyl isothiocyanate 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-Fluoroaniline
CID 9731
Phenyl isocyanate
CID 7672
p-Phenylene diisothiocyanate
CID 19958
2-Fluoroaniline
CID 9584
2,4-Difluoroaniline
CID 9709
Phenylimidocarbonyl chloride
CID 12145
3,5-Difluoroaniline
CID 96595
3-Fluoroaniline
CID 9742
Benzenamine, N-sulfinyl-
CID 70739
2,6-Difluoroaniline
CID 79647
2-Fluorophenyl isothiocyanate
CID 97520

Frequently Asked Questions

What is the IUPAC name of 4-Fluorophenyl isothiocyanate?
The IUPAC name of 4-Fluorophenyl isothiocyanate (CID 15241) is 1-fluoro-4-isothiocyanatobenzene.
What is the SMILES notation for 4-Fluorophenyl isothiocyanate?
The canonical SMILES for 4-Fluorophenyl isothiocyanate is C1=CC(=CC=C1N=C=S)F.
What is the InChIKey of 4-Fluorophenyl isothiocyanate?
The InChIKey is NFIUJHJMCQQYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H.
What are the key properties of 4-Fluorophenyl isothiocyanate?
4-Fluorophenyl isothiocyanate has a molecular weight of 153.18 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Fluorophenyl isothiocyanate is sourced from PubChem (CID 15241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).