2,6-difluoro-4-isothiocyanatoaniline

C7H4F2N2S — CID 19846610

IUPAC2,6-difluoro-4-isothiocyanatoaniline
SMILESNc1c(F)cc(N=C=S)cc1F
InChIInChI=1S/C7H4F2N2S/c8-5-1-4(11-3-12)2-6(9)7(5)10/h1-2H,10H2
InChIKeyNCLNSNSRCSJESQ-UHFFFAOYSA-N
MW186.19 g/mol
LogP2.28
Rot. Bonds1

About 2,6-difluoro-4-isothiocyanatoaniline

2,6-difluoro-4-isothiocyanatoaniline (PubChem CID 19846610) has the molecular formula C7H4F2N2S and a molecular weight of 186.19 g/mol. Its IUPAC name is 2,6-difluoro-4-isothiocyanatoaniline.

Molecular Properties

Compound Name2,6-difluoro-4-isothiocyanatoaniline
PubChem CID19846610
Molecular FormulaC7H4F2N2S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Name2,6-difluoro-4-isothiocyanatoaniline
SMILESNc1c(F)cc(N=C=S)cc1F
InChIInChI=1S/C7H4F2N2S/c8-5-1-4(11-3-12)2-6(9)7(5)10/h1-2H,10H2
InChIKeyNCLNSNSRCSJESQ-UHFFFAOYSA-N
XLogP2.28
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,6-difluoro-4-isothiocyanatoaniline 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 2,6-difluoro-4-isothiocyanatoaniline?
The IUPAC name of 2,6-difluoro-4-isothiocyanatoaniline (CID 19846610) is 2,6-difluoro-4-isothiocyanatoaniline.
What is the SMILES notation for 2,6-difluoro-4-isothiocyanatoaniline?
The canonical SMILES for 2,6-difluoro-4-isothiocyanatoaniline is Nc1c(F)cc(N=C=S)cc1F.
What is the InChIKey of 2,6-difluoro-4-isothiocyanatoaniline?
The InChIKey is NCLNSNSRCSJESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2N2S/c8-5-1-4(11-3-12)2-6(9)7(5)10/h1-2H,10H2.
What are the key properties of 2,6-difluoro-4-isothiocyanatoaniline?
2,6-difluoro-4-isothiocyanatoaniline has a molecular weight of 186.19 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-isothiocyanatoaniline is sourced from PubChem (CID 19846610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).