2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide

C15H14BrFN2OS — CID 107534515

IUPAC2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide
SMILESCCOc1ccccc1Nc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C15H14BrFN2OS/c1-2-20-12-6-4-3-5-10(12)19-11-8-7-9(15(18)21)13(16)14(11)17/h3-8,19H,2H2,1H3,(H2,18,21)
InChIKeyNJBFITQVQWWMSJ-UHFFFAOYSA-N
MW369.26 g/mol
LogP4.36
Rot. Bonds5

About 2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide

2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide (PubChem CID 107534515) has the molecular formula C15H14BrFN2OS and a molecular weight of 369.26 g/mol. Its IUPAC name is 2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide
PubChem CID107534515
Molecular FormulaC15H14BrFN2OS
Molecular Weight369.26 g/mol
Exact Mass368.00
IUPAC Name2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide
SMILESCCOc1ccccc1Nc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C15H14BrFN2OS/c1-2-20-12-6-4-3-5-10(12)19-11-8-7-9(15(18)21)13(16)14(11)17/h3-8,19H,2H2,1H3,(H2,18,21)
InChIKeyNJBFITQVQWWMSJ-UHFFFAOYSA-N
XLogP4.36
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide
CID 107534872
2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide
CID 107107683
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 107534627
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide
CID 107535436
2-amino-5-(2-ethoxyanilino)benzamide
CID 61305584
2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide
CID 107534614
2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
CID 107574793
4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107935337
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide
CID 107635624

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide (CID 107534515) is 2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide is CCOc1ccccc1Nc1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide?
The InChIKey is NJBFITQVQWWMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2OS/c1-2-20-12-6-4-3-5-10(12)19-11-8-7-9(15(18)21)13(16)14(11)17/h3-8,19H,2H2,1H3,(H2,18,21).
What are the key properties of 2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide?
2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide has a molecular weight of 369.26 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107534515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).