1-fluoro-4-isothiocyanatobenzene

C7H4FNS — CID 15241

IUPAC1-fluoro-4-isothiocyanatobenzene
SMILESFc1ccc(N=C=S)cc1
InChIInChI=1S/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKeyNFIUJHJMCQQYDL-UHFFFAOYSA-N
MW153.18 g/mol
LogP2.56
Rot. Bonds1

About 1-fluoro-4-isothiocyanatobenzene

1-fluoro-4-isothiocyanatobenzene (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 Name1-fluoro-4-isothiocyanatobenzene
PubChem CID15241
Molecular FormulaC7H4FNS
Molecular Weight153.18 g/mol
Exact Mass153.00
IUPAC Name1-fluoro-4-isothiocyanatobenzene
SMILESFc1ccc(N=C=S)cc1
InChIInChI=1S/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKeyNFIUJHJMCQQYDL-UHFFFAOYSA-N
XLogP2.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 52.56
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'}

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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 1-fluoro-4-isothiocyanatobenzene?
The IUPAC name of 1-fluoro-4-isothiocyanatobenzene (CID 15241) is 1-fluoro-4-isothiocyanatobenzene.
What is the SMILES notation for 1-fluoro-4-isothiocyanatobenzene?
The canonical SMILES for 1-fluoro-4-isothiocyanatobenzene is Fc1ccc(N=C=S)cc1.
What is the InChIKey of 1-fluoro-4-isothiocyanatobenzene?
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 1-fluoro-4-isothiocyanatobenzene?
1-fluoro-4-isothiocyanatobenzene has a molecular weight of 153.18 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-isothiocyanatobenzene is sourced from PubChem (CID 15241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).