2,4-difluorobenzenecarbothioamide

C7H5F2NS — CID 2781868

IUPAC2,4-difluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)cc1F
InChIInChI=1S/C7H5F2NS/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)
InChIKeyMOHAZBCWHUCIEX-UHFFFAOYSA-N
MW173.19 g/mol
LogP1.60
Rot. Bonds1

About 2,4-difluorobenzenecarbothioamide

2,4-difluorobenzenecarbothioamide (PubChem CID 2781868) has the molecular formula C7H5F2NS and a molecular weight of 173.19 g/mol. Its IUPAC name is 2,4-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name2,4-difluorobenzenecarbothioamide
PubChem CID2781868
Molecular FormulaC7H5F2NS
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Name2,4-difluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)cc1F
InChIInChI=1S/C7H5F2NS/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)
InChIKeyMOHAZBCWHUCIEX-UHFFFAOYSA-N
XLogP1.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-fluorobenzenecarbothioamide
CID 91875250
2,4-difluorobenzamide;dihydrochloride
CID 22032026
2-chloro-4-fluorobenzenecarbothioamide
CID 46779076
2-carbamothioyl-5-fluorobenzoic acid
CID 82670733
N-(3-carbamothioyl-4-fluorophenyl)-2,4-difluorobenzamide
CID 62317895
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
N'-amino-2,4-difluorobenzenecarboximidamide;hydroiodide
CID 86594416
4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 83087566
2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide
CID 62948650
4-(2,4-difluorophenoxy)-2-methylbenzenecarbothioamide
CID 81277855
N-(4-carbamothioyl-3-fluorophenyl)formamide
CID 130729707
4-fluoro-2-(methoxymethyl)benzenecarbothioamide
CID 64765248

Frequently Asked Questions

What is the IUPAC name of 2,4-difluorobenzenecarbothioamide?
The IUPAC name of 2,4-difluorobenzenecarbothioamide (CID 2781868) is 2,4-difluorobenzenecarbothioamide.
What is the SMILES notation for 2,4-difluorobenzenecarbothioamide?
The canonical SMILES for 2,4-difluorobenzenecarbothioamide is NC(=S)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluorobenzenecarbothioamide?
The InChIKey is MOHAZBCWHUCIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NS/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11).
What are the key properties of 2,4-difluorobenzenecarbothioamide?
2,4-difluorobenzenecarbothioamide has a molecular weight of 173.19 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluorobenzenecarbothioamide is sourced from PubChem (CID 2781868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).