(4-amino-2-chloro-3-fluorophenyl) thiocyanate

C7H4ClFN2S — CID 23439379

IUPAC(4-amino-2-chloro-3-fluorophenyl) thiocyanate
SMILESN#CSc1ccc(N)c(F)c1Cl
InChIInChI=1S/C7H4ClFN2S/c8-6-5(12-3-10)2-1-4(11)7(6)9/h1-2H,11H2
InChIKeyRCUGVUCRZOXCHL-UHFFFAOYSA-N
MW202.64 g/mol
LogP2.63
Rot. Bonds1

About (4-amino-2-chloro-3-fluorophenyl) thiocyanate

(4-amino-2-chloro-3-fluorophenyl) thiocyanate (PubChem CID 23439379) has the molecular formula C7H4ClFN2S and a molecular weight of 202.64 g/mol. Its IUPAC name is (4-amino-2-chloro-3-fluorophenyl) thiocyanate.

Molecular Properties

Compound Name(4-amino-2-chloro-3-fluorophenyl) thiocyanate
PubChem CID23439379
Molecular FormulaC7H4ClFN2S
Molecular Weight202.64 g/mol
Exact Mass201.98
IUPAC Name(4-amino-2-chloro-3-fluorophenyl) thiocyanate
SMILESN#CSc1ccc(N)c(F)c1Cl
InChIInChI=1S/C7H4ClFN2S/c8-6-5(12-3-10)2-1-4(11)7(6)9/h1-2H,11H2
InChIKeyRCUGVUCRZOXCHL-UHFFFAOYSA-N
XLogP2.63
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-chloro-3-fluorophenyl) thiocyanate?
The IUPAC name of (4-amino-2-chloro-3-fluorophenyl) thiocyanate (CID 23439379) is (4-amino-2-chloro-3-fluorophenyl) thiocyanate.
What is the SMILES notation for (4-amino-2-chloro-3-fluorophenyl) thiocyanate?
The canonical SMILES for (4-amino-2-chloro-3-fluorophenyl) thiocyanate is N#CSc1ccc(N)c(F)c1Cl.
What is the InChIKey of (4-amino-2-chloro-3-fluorophenyl) thiocyanate?
The InChIKey is RCUGVUCRZOXCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClFN2S/c8-6-5(12-3-10)2-1-4(11)7(6)9/h1-2H,11H2.
What are the key properties of (4-amino-2-chloro-3-fluorophenyl) thiocyanate?
(4-amino-2-chloro-3-fluorophenyl) thiocyanate has a molecular weight of 202.64 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-chloro-3-fluorophenyl) thiocyanate is sourced from PubChem (CID 23439379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).