2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide

C13H8BrClFIN2S — CID 107635624

IUPAC2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(Cl)cc2I)c(F)c1Br
InChIInChI=1S/C13H8BrClFIN2S/c14-11-7(13(18)20)2-4-10(12(11)16)19-9-3-1-6(15)5-8(9)17/h1-5,19H,(H2,18,20)
InChIKeyYUQDTGSTQYQKNE-UHFFFAOYSA-N
MW485.55 g/mol
LogP5.22
Rot. Bonds3

About 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide

2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide (PubChem CID 107635624) has the molecular formula C13H8BrClFIN2S and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide
PubChem CID107635624
Molecular FormulaC13H8BrClFIN2S
Molecular Weight485.55 g/mol
Exact Mass483.83
IUPAC Name2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(Cl)cc2I)c(F)c1Br
InChIInChI=1S/C13H8BrClFIN2S/c14-11-7(13(18)20)2-4-10(12(11)16)19-9-3-1-6(15)5-8(9)17/h1-5,19H,(H2,18,20)
InChIKeyYUQDTGSTQYQKNE-UHFFFAOYSA-N
XLogP5.22
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
CID 107574793
4-(4-chloro-2-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934681
2-bromo-4-(2-chloro-4,6-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 107535334
2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 107534627
2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide
CID 107535436
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile
CID 107635251
5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
CID 62494029
4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide
CID 107635599
2-(2-bromo-4-chloroanilino)-5-fluorobenzenecarbothioamide
CID 81270250
2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide
CID 63519582
4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide
CID 107934397

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide (CID 107635624) is 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2ccc(Cl)cc2I)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide?
The InChIKey is YUQDTGSTQYQKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFIN2S/c14-11-7(13(18)20)2-4-10(12(11)16)19-9-3-1-6(15)5-8(9)17/h1-5,19H,(H2,18,20).
What are the key properties of 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide?
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide has a molecular weight of 485.55 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107635624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).