[3-chloro-4-[(2-fluorobenzoyl)amino]phenyl] thiocyanate

C14H8ClFN2OS — CID 803942

IUPAC[3-chloro-4-[(2-fluorobenzoyl)amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)c2ccccc2F)c(Cl)c1
InChIInChI=1S/C14H8ClFN2OS/c15-11-7-9(20-8-17)5-6-13(11)18-14(19)10-3-1-2-4-12(10)16/h1-7H,(H,18,19)
InChIKeyPQHLRVNNKNJJNF-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.30
Rot. Bonds3

About [3-chloro-4-[(2-fluorobenzoyl)amino]phenyl] thiocyanate

[3-chloro-4-[(2-fluorobenzoyl)amino]phenyl] thiocyanate (PubChem CID 803942) has the molecular formula C14H8ClFN2OS and a molecular weight of 306.75 g/mol. Its IUPAC name is [3-chloro-4-[(2-fluorobenzoyl)amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[3-chloro-4-[(2-fluorobenzoyl)amino]phenyl] thiocyanate
PubChem CID803942
Molecular FormulaC14H8ClFN2OS
Molecular Weight306.75 g/mol
Exact Mass306.00
IUPAC Name[3-chloro-4-[(2-fluorobenzoyl)amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)c2ccccc2F)c(Cl)c1
InChIInChI=1S/C14H8ClFN2OS/c15-11-7-9(20-8-17)5-6-13(11)18-14(19)10-3-1-2-4-12(10)16/h1-7H,(H,18,19)
InChIKeyPQHLRVNNKNJJNF-UHFFFAOYSA-N
XLogP4.30
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Chlorophenyl)benzamide
CID 13918
N-(2-chlorophenyl)-4-(methylsulfonyl)benzamide
CID 2747545
N-[4-(difluoromethylsulfanyl)phenyl]-4-fluorobenzamide
CID 1548689
N-(2-chlorophenyl)-2,3,4,5,6-pentafluorobenzamide
CID 2169782
N-(2-chlorophenyl)-2-phenacylsulfanylacetamide
CID 704439
N-(2-chlorophenyl)-3-fluorobenzamide
CID 242883
2-(4-chlorophenyl)-N-[4-(difluoromethylthio)phenyl]acetamide
CID 2409755
N-(2-chloro-4-sulfamoyl-phenyl)-2,3,4,5,6-pentafluoro-benzamide
CID 10549020
N-(2-chloro-4-sulfamoyl-phenyl)-2,3,5,6-tetrafluoro-benzamide
CID 11361075
N-(2-chloro-4-sulfamoylphenyl)-2-(4-fluorophenyl)acetamide
CID 71764403
N-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzamide
CID 2308454
N-[2-(4-acetamidophenyl)sulfanylacetyl]-4-chlorobenzamide
CID 2402923

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(2-fluorobenzoyl)amino]phenyl] thiocyanate?
The IUPAC name of [3-chloro-4-[(2-fluorobenzoyl)amino]phenyl] thiocyanate (CID 803942) is [3-chloro-4-[(2-fluorobenzoyl)amino]phenyl] thiocyanate.
What is the SMILES notation for [3-chloro-4-[(2-fluorobenzoyl)amino]phenyl] thiocyanate?
The canonical SMILES for [3-chloro-4-[(2-fluorobenzoyl)amino]phenyl] thiocyanate is N#CSc1ccc(NC(=O)c2ccccc2F)c(Cl)c1.
What is the InChIKey of [3-chloro-4-[(2-fluorobenzoyl)amino]phenyl] thiocyanate?
The InChIKey is PQHLRVNNKNJJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN2OS/c15-11-7-9(20-8-17)5-6-13(11)18-14(19)10-3-1-2-4-12(10)16/h1-7H,(H,18,19).
What are the key properties of [3-chloro-4-[(2-fluorobenzoyl)amino]phenyl] thiocyanate?
[3-chloro-4-[(2-fluorobenzoyl)amino]phenyl] thiocyanate has a molecular weight of 306.75 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(2-fluorobenzoyl)amino]phenyl] thiocyanate is sourced from PubChem (CID 803942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).