2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide

C13H9BrClFN2S — CID 107600580

IUPAC2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1Nc1c(F)cccc1Br
InChIInChI=1S/C13H9BrClFN2S/c14-9-2-1-3-10(16)12(9)18-11-6-7(15)4-5-8(11)13(17)19/h1-6,18H,(H2,17,19)
InChIKeyZXRWKGQMJMDXNR-UHFFFAOYSA-N
MW359.65 g/mol
LogP4.62
Rot. Bonds3

About 2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide

2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide (PubChem CID 107600580) has the molecular formula C13H9BrClFN2S and a molecular weight of 359.65 g/mol. Its IUPAC name is 2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide
PubChem CID107600580
Molecular FormulaC13H9BrClFN2S
Molecular Weight359.65 g/mol
Exact Mass357.93
IUPAC Name2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1Nc1c(F)cccc1Br
InChIInChI=1S/C13H9BrClFN2S/c14-9-2-1-3-10(16)12(9)18-11-6-7(15)4-5-8(11)13(17)19/h1-6,18H,(H2,17,19)
InChIKeyZXRWKGQMJMDXNR-UHFFFAOYSA-N
XLogP4.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.65
LogP ≤ 54.62
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-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
4-amino-2-(2-bromo-6-fluoroanilino)benzamide
CID 107596749
2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide
CID 62309240
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
2-(2,6-dibromoanilino)benzenecarbothioamide
CID 107600507
4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 79050119
5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
CID 62494029
4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide
CID 63093682
2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide
CID 63519036
4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid
CID 107602748
2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide
CID 104723833
2-(2-bromo-4-chloroanilino)-5-fluorobenzenecarbothioamide
CID 81270250

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide?
The IUPAC name of 2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide (CID 107600580) is 2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide is NC(=S)c1ccc(Cl)cc1Nc1c(F)cccc1Br.
What is the InChIKey of 2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide?
The InChIKey is ZXRWKGQMJMDXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2S/c14-9-2-1-3-10(16)12(9)18-11-6-7(15)4-5-8(11)13(17)19/h1-6,18H,(H2,17,19).
What are the key properties of 2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide?
2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide has a molecular weight of 359.65 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 107600580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).