2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide

C14H10Br2F2N2S — CID 107535436

IUPAC2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide
SMILESCc1cc(Br)c(F)cc1Nc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C14H10Br2F2N2S/c1-6-4-8(15)9(17)5-11(6)20-10-3-2-7(14(19)21)12(16)13(10)18/h2-5,20H,1H3,(H2,19,21)
InChIKeyMLAVGENISQUOKJ-UHFFFAOYSA-N
MW436.12 g/mol
LogP5.18
Rot. Bonds3

About 2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide

2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide (PubChem CID 107535436) has the molecular formula C14H10Br2F2N2S and a molecular weight of 436.12 g/mol. Its IUPAC name is 2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide
PubChem CID107535436
Molecular FormulaC14H10Br2F2N2S
Molecular Weight436.12 g/mol
Exact Mass433.89
IUPAC Name2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide
SMILESCc1cc(Br)c(F)cc1Nc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C14H10Br2F2N2S/c1-6-4-8(15)9(17)5-11(6)20-10-3-2-7(14(19)21)12(16)13(10)18/h2-5,20H,1H3,(H2,19,21)
InChIKeyMLAVGENISQUOKJ-UHFFFAOYSA-N
XLogP5.18
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.12
LogP ≤ 55.18
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-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114903557
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide
CID 107534614
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide
CID 107635624
3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
CID 107592466
2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide
CID 107929400
2-bromo-4-(2-chloro-4,6-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 107535334
2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
CID 107574793
2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide
CID 107534569
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide
CID 107612239
2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 107534627

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide (CID 107535436) is 2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide is Cc1cc(Br)c(F)cc1Nc1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide?
The InChIKey is MLAVGENISQUOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2F2N2S/c1-6-4-8(15)9(17)5-11(6)20-10-3-2-7(14(19)21)12(16)13(10)18/h2-5,20H,1H3,(H2,19,21).
What are the key properties of 2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide?
2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide has a molecular weight of 436.12 g/mol, XLogP of 5.18, 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-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107535436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).