4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide

C14H12BrFN2OS — CID 114903572

IUPAC4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide
SMILESCOc1cc(Nc2cc(Br)ccc2C(N)=S)ccc1F
InChIInChI=1S/C14H12BrFN2OS/c1-19-13-7-9(3-5-11(13)16)18-12-6-8(15)2-4-10(12)14(17)20/h2-7,18H,1H3,(H2,17,20)
InChIKeySATOUEJZCJBSIE-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.97
Rot. Bonds4

About 4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide

4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide (PubChem CID 114903572) has the molecular formula C14H12BrFN2OS and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide
PubChem CID114903572
Molecular FormulaC14H12BrFN2OS
Molecular Weight355.23 g/mol
Exact Mass353.98
IUPAC Name4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide
SMILESCOc1cc(Nc2cc(Br)ccc2C(N)=S)ccc1F
InChIInChI=1S/C14H12BrFN2OS/c1-19-13-7-9(3-5-11(13)16)18-12-6-8(15)2-4-10(12)14(17)20/h2-7,18H,1H3,(H2,17,20)
InChIKeySATOUEJZCJBSIE-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

4-bromo-2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 114903440
4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 114902919
4-bromo-2-(2-methoxyanilino)benzenecarbothioamide
CID 114902588
2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide
CID 82867658
4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide
CID 115367799
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 82867903
2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide
CID 63518556
2-(3-bromoanilino)-4-methoxybenzenecarbothioamide
CID 81306666
5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 62494355
5-amino-2-(4-fluoro-3-methoxyanilino)benzamide
CID 114840634
4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114903557

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide (CID 114903572) is 4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide is COc1cc(Nc2cc(Br)ccc2C(N)=S)ccc1F.
What is the InChIKey of 4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide?
The InChIKey is SATOUEJZCJBSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2OS/c1-19-13-7-9(3-5-11(13)16)18-12-6-8(15)2-4-10(12)14(17)20/h2-7,18H,1H3,(H2,17,20).
What are the key properties of 4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide?
4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide 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 4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 114903572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).