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

C13H8BrF3N2S — CID 102853938

IUPAC4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cc(Br)c(F)cc2F)cc1F
InChIInChI=1S/C13H8BrF3N2S/c14-8-4-12(11(17)5-10(8)16)19-6-1-2-7(13(18)20)9(15)3-6/h1-5,19H,(H2,18,20)
InChIKeyPVTUSSJZCVYQRV-UHFFFAOYSA-N
MW361.19 g/mol
LogP4.24
Rot. Bonds3

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

4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide (PubChem CID 102853938) has the molecular formula C13H8BrF3N2S and a molecular weight of 361.19 g/mol. Its IUPAC name is 4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide
PubChem CID102853938
Molecular FormulaC13H8BrF3N2S
Molecular Weight361.19 g/mol
Exact Mass359.95
IUPAC Name4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cc(Br)c(F)cc2F)cc1F
InChIInChI=1S/C13H8BrF3N2S/c14-8-4-12(11(17)5-10(8)16)19-6-1-2-7(13(18)20)9(15)3-6/h1-5,19H,(H2,18,20)
InChIKeyPVTUSSJZCVYQRV-UHFFFAOYSA-N
XLogP4.24
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 54.24
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

2-bromo-4-(4-bromo-3-fluoroanilino)benzenecarbothioamide
CID 107277888
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 83087566
5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide
CID 107612239
4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 114902919
4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide
CID 107606762
4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide
CID 107635562
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide
CID 115367799
2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide
CID 107929400
2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide
CID 102853931
4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934675

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide (CID 102853938) is 4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2cc(Br)c(F)cc2F)cc1F.
What is the InChIKey of 4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide?
The InChIKey is PVTUSSJZCVYQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2S/c14-8-4-12(11(17)5-10(8)16)19-6-1-2-7(13(18)20)9(15)3-6/h1-5,19H,(H2,18,20).
What are the key properties of 4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide?
4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide has a molecular weight of 361.19 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 102853938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).