3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide

C13H9BrF2N2S — CID 82804614

IUPAC3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cc(F)cc(F)c2)c(Br)c1
InChIInChI=1S/C13H9BrF2N2S/c14-11-3-7(13(17)19)1-2-12(11)18-10-5-8(15)4-9(16)6-10/h1-6,18H,(H2,17,19)
InChIKeyXXTJFBVFNGMTBI-UHFFFAOYSA-N
MW343.20 g/mol
LogP4.11
Rot. Bonds3

About 3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide

3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide (PubChem CID 82804614) has the molecular formula C13H9BrF2N2S and a molecular weight of 343.20 g/mol. Its IUPAC name is 3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide
PubChem CID82804614
Molecular FormulaC13H9BrF2N2S
Molecular Weight343.20 g/mol
Exact Mass341.96
IUPAC Name3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cc(F)cc(F)c2)c(Br)c1
InChIInChI=1S/C13H9BrF2N2S/c14-11-3-7(13(17)19)1-2-12(11)18-10-5-8(15)4-9(16)6-10/h1-6,18H,(H2,17,19)
InChIKeyXXTJFBVFNGMTBI-UHFFFAOYSA-N
XLogP4.11
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 82803841
3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide
CID 82805086
3-bromo-4-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 82804025
3-(2-bromo-4-carbamothioylanilino)benzamide
CID 107811417
4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519945
3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
CID 107592466
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 81286441
4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide
CID 107583698
3-bromo-4-fluorobenzenecarbothioamide
CID 79023809
3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide
CID 82805015
3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine
CID 60877088

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide (CID 82804614) is 3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide is NC(=S)c1ccc(Nc2cc(F)cc(F)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide?
The InChIKey is XXTJFBVFNGMTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2S/c14-11-3-7(13(17)19)1-2-12(11)18-10-5-8(15)4-9(16)6-10/h1-6,18H,(H2,17,19).
What are the key properties of 3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide?
3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide has a molecular weight of 343.20 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 82804614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).