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

C13H9BrClFN2S — CID 63519582

IUPAC2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1Nc1ccc(F)cc1Br
InChIInChI=1S/C13H9BrClFN2S/c14-10-6-8(16)2-4-12(10)18-11-3-1-7(15)5-9(11)13(17)19/h1-6,18H,(H2,17,19)
InChIKeyVGWAQLXMTCDNDJ-UHFFFAOYSA-N
MW359.65 g/mol
LogP4.62
Rot. Bonds3

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

2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide (PubChem CID 63519582) has the molecular formula C13H9BrClFN2S and a molecular weight of 359.65 g/mol. Its IUPAC name is 2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide
PubChem CID63519582
Molecular FormulaC13H9BrClFN2S
Molecular Weight359.65 g/mol
Exact Mass357.93
IUPAC Name2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1Nc1ccc(F)cc1Br
InChIInChI=1S/C13H9BrClFN2S/c14-10-6-8(16)2-4-12(10)18-11-3-1-7(15)5-9(11)13(17)19/h1-6,18H,(H2,17,19)
InChIKeyVGWAQLXMTCDNDJ-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

2-(2-bromo-4-chloroanilino)-5-fluorobenzenecarbothioamide
CID 81270250
2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide
CID 63672844
5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
CID 114891968
5-chloro-2-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 63519745
5-chloro-2-(2-fluoro-4-methylanilino)benzenecarbothioamide
CID 63518880
5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
CID 62494029
3-bromo-4-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 82804025
5-chloro-2-(2-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 81286441
5-fluoro-2-(4-fluoroanilino)benzenecarbothioamide
CID 55233894
4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide
CID 63518182
5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide?
The IUPAC name of 2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide (CID 63519582) is 2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide is NC(=S)c1cc(Cl)ccc1Nc1ccc(F)cc1Br.
What is the InChIKey of 2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide?
The InChIKey is VGWAQLXMTCDNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2S/c14-10-6-8(16)2-4-12(10)18-11-3-1-7(15)5-9(11)13(17)19/h1-6,18H,(H2,17,19).
What are the key properties of 2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide?
2-(2-bromo-4-fluoroanilino)-5-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-4-fluoroanilino)-5-chlorobenzenecarbothioamide is sourced from PubChem (CID 63519582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).