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

C13H9BrClFN2S — CID 82805086

IUPAC3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(F)c(Cl)c2)c(Br)c1
InChIInChI=1S/C13H9BrClFN2S/c14-9-5-7(13(17)19)1-4-12(9)18-8-2-3-11(16)10(15)6-8/h1-6,18H,(H2,17,19)
InChIKeyUGDZLUXKKMSDFE-UHFFFAOYSA-N
MW359.65 g/mol
LogP4.62
Rot. Bonds3

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

3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide (PubChem CID 82805086) has the molecular formula C13H9BrClFN2S and a molecular weight of 359.65 g/mol. Its IUPAC name is 3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide
PubChem CID82805086
Molecular FormulaC13H9BrClFN2S
Molecular Weight359.65 g/mol
Exact Mass357.93
IUPAC Name3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(F)c(Cl)c2)c(Br)c1
InChIInChI=1S/C13H9BrClFN2S/c14-9-5-7(13(17)19)1-4-12(9)18-8-2-3-11(16)10(15)6-8/h1-6,18H,(H2,17,19)
InChIKeyUGDZLUXKKMSDFE-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

3-bromo-4-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 82804025
3-chloro-4-(3,4-difluoroanilino)benzenecarbothioamide
CID 63087780
3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide
CID 82804614
3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 63520651
3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 82803841
4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657752
3-(2-bromo-4-carbamothioylanilino)benzamide
CID 107811417
3-bromo-4-fluorobenzenecarbothioamide
CID 79023809
4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519945
3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727258
3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635531
3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
CID 107592466

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide (CID 82805086) is 3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide is NC(=S)c1ccc(Nc2ccc(F)c(Cl)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide?
The InChIKey is UGDZLUXKKMSDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2S/c14-9-5-7(13(17)19)1-4-12(9)18-8-2-3-11(16)10(15)6-8/h1-6,18H,(H2,17,19).
What are the key properties of 3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide?
3-bromo-4-(3-chloro-4-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 3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 82805086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).