2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide

C15H14BrFN2S — CID 107534614

IUPAC2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide
SMILESCc1ccc(Nc2ccc(C(N)=S)c(Br)c2F)cc1C
InChIInChI=1S/C15H14BrFN2S/c1-8-3-4-10(7-9(8)2)19-12-6-5-11(15(18)20)13(16)14(12)17/h3-7,19H,1-2H3,(H2,18,20)
InChIKeyUYSZFVWFNAXYPZ-UHFFFAOYSA-N
MW353.26 g/mol
LogP4.58
Rot. Bonds3

About 2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide

2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide (PubChem CID 107534614) has the molecular formula C15H14BrFN2S and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide
PubChem CID107534614
Molecular FormulaC15H14BrFN2S
Molecular Weight353.26 g/mol
Exact Mass352.00
IUPAC Name2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide
SMILESCc1ccc(Nc2ccc(C(N)=S)c(Br)c2F)cc1C
InChIInChI=1S/C15H14BrFN2S/c1-8-3-4-10(7-9(8)2)19-12-6-5-11(15(18)20)13(16)14(12)17/h3-7,19H,1-2H3,(H2,18,20)
InChIKeyUYSZFVWFNAXYPZ-UHFFFAOYSA-N
XLogP4.58
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.58
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

2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide
CID 107534569
2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
CID 107574793
2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide
CID 107535436
2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide
CID 107534642
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide
CID 107934438
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
CID 62948950
4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide
CID 82818839
4-(2-fluoroanilino)-2-methylbenzenecarbothioamide
CID 81279277
2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide
CID 107535424

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide (CID 107534614) is 2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide is Cc1ccc(Nc2ccc(C(N)=S)c(Br)c2F)cc1C.
What is the InChIKey of 2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide?
The InChIKey is UYSZFVWFNAXYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2S/c1-8-3-4-10(7-9(8)2)19-12-6-5-11(15(18)20)13(16)14(12)17/h3-7,19H,1-2H3,(H2,18,20).
What are the key properties of 2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide?
2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide has a molecular weight of 353.26 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107534614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).