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

C14H11Br2FN2S — CID 114903557

IUPAC4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide
SMILESCc1cc(Br)c(F)cc1Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C14H11Br2FN2S/c1-7-4-10(16)11(17)6-12(7)19-13-5-8(15)2-3-9(13)14(18)20/h2-6,19H,1H3,(H2,18,20)
InChIKeyHCTUWAKILNETFA-UHFFFAOYSA-N
MW418.13 g/mol
LogP5.04
Rot. Bonds3

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

4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide (PubChem CID 114903557) has the molecular formula C14H11Br2FN2S and a molecular weight of 418.13 g/mol. Its IUPAC name is 4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide
PubChem CID114903557
Molecular FormulaC14H11Br2FN2S
Molecular Weight418.13 g/mol
Exact Mass415.90
IUPAC Name4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide
SMILESCc1cc(Br)c(F)cc1Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C14H11Br2FN2S/c1-7-4-10(16)11(17)6-12(7)19-13-5-8(15)2-3-9(13)14(18)20/h2-6,19H,1H3,(H2,18,20)
InChIKeyHCTUWAKILNETFA-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

2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide
CID 107535436
5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide
CID 107612239
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
4-bromo-2-(2-bromo-3-methylanilino)benzenecarbothioamide
CID 114903416
4-bromo-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 114903509
5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586202
4-bromo-1-N-(5-bromo-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 66111692
4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzonitrile
CID 114902260
2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 43555873
3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
CID 107592466
4-bromo-2-(2-chloro-4-fluoroanilino)benzenecarbothioamide
CID 114902751
2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide
CID 107929400

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide (CID 114903557) is 4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide is Cc1cc(Br)c(F)cc1Nc1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide?
The InChIKey is HCTUWAKILNETFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2FN2S/c1-7-4-10(16)11(17)6-12(7)19-13-5-8(15)2-3-9(13)14(18)20/h2-6,19H,1H3,(H2,18,20).
What are the key properties of 4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide?
4-bromo-2-(4-bromo-5-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 4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 114903557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).