4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide

C13H9Br2FN2S — CID 63519945

IUPAC4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(Br)cc2Br)c(F)c1
InChIInChI=1S/C13H9Br2FN2S/c14-8-2-4-11(9(15)6-8)18-12-3-1-7(13(17)19)5-10(12)16/h1-6,18H,(H2,17,19)
InChIKeyOVMWLKKUTJBMSB-UHFFFAOYSA-N
MW404.10 g/mol
LogP4.73
Rot. Bonds3

About 4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide

4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide (PubChem CID 63519945) has the molecular formula C13H9Br2FN2S and a molecular weight of 404.10 g/mol. Its IUPAC name is 4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
PubChem CID63519945
Molecular FormulaC13H9Br2FN2S
Molecular Weight404.10 g/mol
Exact Mass401.88
IUPAC Name4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(Br)cc2Br)c(F)c1
InChIInChI=1S/C13H9Br2FN2S/c14-8-2-4-11(9(15)6-8)18-12-3-1-7(13(17)19)5-10(12)16/h1-6,18H,(H2,17,19)
InChIKeyOVMWLKKUTJBMSB-UHFFFAOYSA-N
XLogP4.73
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.10
LogP ≤ 54.73
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

4-(2,5-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519420
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
3-bromo-4-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 82804025
3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide
CID 82805015
4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide
CID 107583698
3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
CID 107592466
4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide
CID 103479633
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide
CID 82804614
2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114881816
4-(2-chloroanilino)-3-fluorobenzenecarbothioamide
CID 43657796
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 81286441

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide (CID 63519945) is 4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2ccc(Br)cc2Br)c(F)c1.
What is the InChIKey of 4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide?
The InChIKey is OVMWLKKUTJBMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2FN2S/c14-8-2-4-11(9(15)6-8)18-12-3-1-7(13(17)19)5-10(12)16/h1-6,18H,(H2,17,19).
What are the key properties of 4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide?
4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide has a molecular weight of 404.10 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 63519945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).