5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide

C13H8Br2F2N2S — CID 107612239

IUPAC5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1Nc1cc(F)c(Br)cc1F
InChIInChI=1S/C13H8Br2F2N2S/c14-6-1-2-11(7(3-6)13(18)20)19-12-5-9(16)8(15)4-10(12)17/h1-5,19H,(H2,18,20)
InChIKeyNDIAQEZDCJFSCF-UHFFFAOYSA-N
MW422.09 g/mol
LogP4.87
Rot. Bonds3

About 5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide

5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide (PubChem CID 107612239) has the molecular formula C13H8Br2F2N2S and a molecular weight of 422.09 g/mol. Its IUPAC name is 5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide
PubChem CID107612239
Molecular FormulaC13H8Br2F2N2S
Molecular Weight422.09 g/mol
Exact Mass419.87
IUPAC Name5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1Nc1cc(F)c(Br)cc1F
InChIInChI=1S/C13H8Br2F2N2S/c14-6-1-2-11(7(3-6)13(18)20)19-12-5-9(16)8(15)4-10(12)17/h1-5,19H,(H2,18,20)
InChIKeyNDIAQEZDCJFSCF-UHFFFAOYSA-N
XLogP4.87
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.09
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364
5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586202
2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide
CID 107929400
5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
CID 114891968
4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114903557
5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide
CID 114891611
2-anilino-5-bromobenzenecarbothioamide
CID 114891111
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146
2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 43555873
2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide
CID 63672844
5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide
CID 107574743
4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519945

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide (CID 107612239) is 5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide is NC(=S)c1cc(Br)ccc1Nc1cc(F)c(Br)cc1F.
What is the InChIKey of 5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide?
The InChIKey is NDIAQEZDCJFSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2F2N2S/c14-6-1-2-11(7(3-6)13(18)20)19-12-5-9(16)8(15)4-10(12)17/h1-5,19H,(H2,18,20).
What are the key properties of 5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide?
5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide has a molecular weight of 422.09 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 107612239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).