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

C14H11BrF2N2S — CID 107929400

IUPAC2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide
SMILESCc1ccc(Nc2cc(F)c(Br)cc2F)c(C(N)=S)c1
InChIInChI=1S/C14H11BrF2N2S/c1-7-2-3-12(8(4-7)14(18)20)19-13-6-10(16)9(15)5-11(13)17/h2-6,19H,1H3,(H2,18,20)
InChIKeyIKUKACDZKCYXPO-UHFFFAOYSA-N
MW357.22 g/mol
LogP4.41
Rot. Bonds3

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

2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide (PubChem CID 107929400) has the molecular formula C14H11BrF2N2S and a molecular weight of 357.22 g/mol. Its IUPAC name is 2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide
PubChem CID107929400
Molecular FormulaC14H11BrF2N2S
Molecular Weight357.22 g/mol
Exact Mass355.98
IUPAC Name2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide
SMILESCc1ccc(Nc2cc(F)c(Br)cc2F)c(C(N)=S)c1
InChIInChI=1S/C14H11BrF2N2S/c1-7-2-3-12(8(4-7)14(18)20)19-13-6-10(16)9(15)5-11(13)17/h2-6,19H,1H3,(H2,18,20)
InChIKeyIKUKACDZKCYXPO-UHFFFAOYSA-N
XLogP4.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 54.41
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-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide
CID 107612239
5-chloro-2-(2-fluoro-4-methylanilino)benzenecarbothioamide
CID 63518880
5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586202
5-chloro-2-(2-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146
2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide
CID 107928920
2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide
CID 107535436
5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364
4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114903557
2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide
CID 63672844
4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide
CID 54933865
4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 107612233

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide?
The IUPAC name of 2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide (CID 107929400) is 2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide is Cc1ccc(Nc2cc(F)c(Br)cc2F)c(C(N)=S)c1.
What is the InChIKey of 2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide?
The InChIKey is IKUKACDZKCYXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2S/c1-7-2-3-12(8(4-7)14(18)20)19-13-6-10(16)9(15)5-11(13)17/h2-6,19H,1H3,(H2,18,20).
What are the key properties of 2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide?
2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide has a molecular weight of 357.22 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107929400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).