3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide

C14H12BrFN2S — CID 82803841

IUPAC3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
SMILESCc1cc(F)cc(Nc2ccc(C(N)=S)cc2Br)c1
InChIInChI=1S/C14H12BrFN2S/c1-8-4-10(16)7-11(5-8)18-13-3-2-9(14(17)19)6-12(13)15/h2-7,18H,1H3,(H2,17,19)
InChIKeyFDKIBZBEZBBMDH-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.27
Rot. Bonds3

About 3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide

3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide (PubChem CID 82803841) has the molecular formula C14H12BrFN2S and a molecular weight of 339.23 g/mol. Its IUPAC name is 3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
PubChem CID82803841
Molecular FormulaC14H12BrFN2S
Molecular Weight339.23 g/mol
Exact Mass337.99
IUPAC Name3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
SMILESCc1cc(F)cc(Nc2ccc(C(N)=S)cc2Br)c1
InChIInChI=1S/C14H12BrFN2S/c1-8-4-10(16)7-11(5-8)18-13-3-2-9(14(17)19)6-12(13)15/h2-7,18H,1H3,(H2,17,19)
InChIKeyFDKIBZBEZBBMDH-UHFFFAOYSA-N
XLogP4.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.27
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-(3,5-difluoroanilino)benzenecarbothioamide
CID 82804614
4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide
CID 107583698
3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
CID 107592466
3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide
CID 82805086
3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635531
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
3-bromo-4-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 82804025
3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide
CID 82805015
4-(3-fluoroanilino)-3-methylbenzenecarbothioamide
CID 54934525
3-(2-bromo-4-carbamothioylanilino)benzamide
CID 107811417
3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide
CID 82804996
4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519945

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide (CID 82803841) is 3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide is Cc1cc(F)cc(Nc2ccc(C(N)=S)cc2Br)c1.
What is the InChIKey of 3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide?
The InChIKey is FDKIBZBEZBBMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2S/c1-8-4-10(16)7-11(5-8)18-13-3-2-9(14(17)19)6-12(13)15/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide?
3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide has a molecular weight of 339.23 g/mol, XLogP of 4.27, 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-fluoro-5-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 82803841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).