2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide

C13H9BrF2N2S — CID 63672844

IUPAC2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1Nc1ccc(F)cc1Br
InChIInChI=1S/C13H9BrF2N2S/c14-10-6-8(16)2-4-12(10)18-11-3-1-7(15)5-9(11)13(17)19/h1-6,18H,(H2,17,19)
InChIKeyIDWNBXYPUVPNBO-UHFFFAOYSA-N
MW343.20 g/mol
LogP4.11
Rot. Bonds3

About 2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide

2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide (PubChem CID 63672844) has the molecular formula C13H9BrF2N2S and a molecular weight of 343.20 g/mol. Its IUPAC name is 2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide
PubChem CID63672844
Molecular FormulaC13H9BrF2N2S
Molecular Weight343.20 g/mol
Exact Mass341.96
IUPAC Name2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1Nc1ccc(F)cc1Br
InChIInChI=1S/C13H9BrF2N2S/c14-10-6-8(16)2-4-12(10)18-11-3-1-7(15)5-9(11)13(17)19/h1-6,18H,(H2,17,19)
InChIKeyIDWNBXYPUVPNBO-UHFFFAOYSA-N
XLogP4.11
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-chloroanilino)-5-fluorobenzenecarbothioamide
CID 81270250
2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide
CID 63519582
5-fluoro-2-(4-fluoroanilino)benzenecarbothioamide
CID 55233894
2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide
CID 107635471
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 81286441
5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide
CID 107644909
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146
5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
CID 114891968
5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364
5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide
CID 107612239
2-bromo-N-(2-carbamothioyl-4-fluorophenyl)benzamide
CID 82015339
2-(tert-butylamino)-5-fluorobenzenecarbothioamide
CID 63672652

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide (CID 63672844) is 2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide is NC(=S)c1cc(F)ccc1Nc1ccc(F)cc1Br.
What is the InChIKey of 2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide?
The InChIKey is IDWNBXYPUVPNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2S/c14-10-6-8(16)2-4-12(10)18-11-3-1-7(15)5-9(11)13(17)19/h1-6,18H,(H2,17,19).
What are the key properties of 2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide?
2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide has a molecular weight of 343.20 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63672844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).