4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide

C13H9BrClFN2S — CID 114902919

IUPAC4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H9BrClFN2S/c14-7-1-3-9(13(17)19)12(5-7)18-8-2-4-10(15)11(16)6-8/h1-6,18H,(H2,17,19)
InChIKeyZIVRQWBIIVTJNC-UHFFFAOYSA-N
MW359.65 g/mol
LogP4.62
Rot. Bonds3

About 4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide

4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide (PubChem CID 114902919) has the molecular formula C13H9BrClFN2S and a molecular weight of 359.65 g/mol. Its IUPAC name is 4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide
PubChem CID114902919
Molecular FormulaC13H9BrClFN2S
Molecular Weight359.65 g/mol
Exact Mass357.93
IUPAC Name4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H9BrClFN2S/c14-7-1-3-9(13(17)19)12(5-7)18-8-2-4-10(15)11(16)6-8/h1-6,18H,(H2,17,19)
InChIKeyZIVRQWBIIVTJNC-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-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934675
2-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 55152060
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide
CID 114903572
4-bromo-2-(2-chloro-4-fluoroanilino)benzenecarbothioamide
CID 114902751
4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide
CID 62948625
4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide
CID 55222534
3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 63520651
4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide
CID 107635562
4-(4-bromoanilino)-2-chlorobenzenecarbothioamide
CID 62949118
4-bromo-2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 114903440

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide (CID 114902919) is 4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide is NC(=S)c1ccc(Br)cc1Nc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide?
The InChIKey is ZIVRQWBIIVTJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2S/c14-7-1-3-9(13(17)19)12(5-7)18-8-2-4-10(15)11(16)6-8/h1-6,18H,(H2,17,19).
What are the key properties of 4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide?
4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide 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 4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 114902919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).