2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide

C14H12BrFN2OS — CID 107635649

IUPAC2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(Nc2cc(F)ccc2Br)c1
InChIInChI=1S/C14H12BrFN2OS/c1-19-9-3-4-10(14(17)20)12(7-9)18-13-6-8(16)2-5-11(13)15/h2-7,18H,1H3,(H2,17,20)
InChIKeyZYJOPQDSHZDWLG-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.97
Rot. Bonds4

About 2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide

2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide (PubChem CID 107635649) has the molecular formula C14H12BrFN2OS and a molecular weight of 355.23 g/mol. Its IUPAC name is 2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide
PubChem CID107635649
Molecular FormulaC14H12BrFN2OS
Molecular Weight355.23 g/mol
Exact Mass353.98
IUPAC Name2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(Nc2cc(F)ccc2Br)c1
InChIInChI=1S/C14H12BrFN2OS/c1-19-9-3-4-10(14(17)20)12(7-9)18-13-6-8(16)2-5-11(13)15/h2-7,18H,1H3,(H2,17,20)
InChIKeyZYJOPQDSHZDWLG-UHFFFAOYSA-N
XLogP3.97
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.97
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-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide
CID 107277897
4-methoxy-2-(4-methylanilino)benzenecarbothioamide
CID 81306668
4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644924
2-(3-bromoanilino)-4-methoxybenzenecarbothioamide
CID 81306666
2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide
CID 81297627
2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide
CID 81306829
2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide
CID 81306064
4-amino-2-(2-bromo-5-fluoroanilino)benzamide
CID 107634543
2-(2-ethylanilino)-4-methoxybenzenecarbothioamide
CID 81306826
2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide
CID 107635657
2-(2,2-dimethylhydrazinyl)-4-methoxybenzenecarbothioamide
CID 83016164
2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide
CID 107635647

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide (CID 107635649) is 2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(Nc2cc(F)ccc2Br)c1.
What is the InChIKey of 2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide?
The InChIKey is ZYJOPQDSHZDWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2OS/c1-19-9-3-4-10(14(17)20)12(7-9)18-13-6-8(16)2-5-11(13)15/h2-7,18H,1H3,(H2,17,20).
What are the key properties of 2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide?
2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide has a molecular weight of 355.23 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 107635649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).