3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide

C14H11Br2FN2S — CID 107592466

IUPAC3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
SMILESCc1cc(F)c(Br)cc1Nc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C14H11Br2FN2S/c1-7-4-11(17)9(15)6-13(7)19-12-3-2-8(14(18)20)5-10(12)16/h2-6,19H,1H3,(H2,18,20)
InChIKeyFVOJWAOSDAFHAV-UHFFFAOYSA-N
MW418.13 g/mol
LogP5.04
Rot. Bonds3

About 3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide

3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide (PubChem CID 107592466) has the molecular formula C14H11Br2FN2S and a molecular weight of 418.13 g/mol. Its IUPAC name is 3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
PubChem CID107592466
Molecular FormulaC14H11Br2FN2S
Molecular Weight418.13 g/mol
Exact Mass415.90
IUPAC Name3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
SMILESCc1cc(F)c(Br)cc1Nc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C14H11Br2FN2S/c1-7-4-11(17)9(15)6-13(7)19-12-3-2-8(14(18)20)5-10(12)16/h2-6,19H,1H3,(H2,18,20)
InChIKeyFVOJWAOSDAFHAV-UHFFFAOYSA-N
XLogP5.04
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.13
LogP ≤ 55.04
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-bromo-2-methylanilino)benzenecarbothioamide
CID 82805015
6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide
CID 107592467
3-bromo-4-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 82804025
3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 82803841
4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519945
3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727258
3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide
CID 82804614
3-bromo-4-fluorobenzenecarbothioamide
CID 79023809
2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide
CID 107535436
4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide
CID 54933865
3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635531
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide (CID 107592466) is 3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide is Cc1cc(F)c(Br)cc1Nc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide?
The InChIKey is FVOJWAOSDAFHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2FN2S/c1-7-4-11(17)9(15)6-13(7)19-12-3-2-8(14(18)20)5-10(12)16/h2-6,19H,1H3,(H2,18,20).
What are the key properties of 3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide?
3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide has a molecular weight of 418.13 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 107592466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).