2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide

C13H9Br2FN2S — CID 114881816

IUPAC2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1Nc1ccc(Br)cc1F
InChIInChI=1S/C13H9Br2FN2S/c14-7-4-5-10(9(16)6-7)18-11-3-1-2-8(15)12(11)13(17)19/h1-6,18H,(H2,17,19)
InChIKeyCGCQQGIUEUSZAC-UHFFFAOYSA-N
MW404.10 g/mol
LogP4.73
Rot. Bonds3

About 2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide

2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide (PubChem CID 114881816) has the molecular formula C13H9Br2FN2S and a molecular weight of 404.10 g/mol. Its IUPAC name is 2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide
PubChem CID114881816
Molecular FormulaC13H9Br2FN2S
Molecular Weight404.10 g/mol
Exact Mass401.88
IUPAC Name2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1Nc1ccc(Br)cc1F
InChIInChI=1S/C13H9Br2FN2S/c14-7-4-5-10(9(16)6-7)18-11-3-1-2-8(15)12(11)13(17)19/h1-6,18H,(H2,17,19)
InChIKeyCGCQQGIUEUSZAC-UHFFFAOYSA-N
XLogP4.73
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.10
LogP ≤ 54.73
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-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide
CID 79513515
2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide
CID 79512650
2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114881877
4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519945
2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 107574800
4-(2,5-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519420
2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide
CID 114881922
2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide
CID 62501097
5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide
CID 107612239
3-(4-bromo-2-fluoroanilino)pyridazine-4-carbothioamide
CID 80510923
5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide
CID 114891611
2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide
CID 114882260

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide (CID 114881816) is 2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide is NC(=S)c1c(Br)cccc1Nc1ccc(Br)cc1F.
What is the InChIKey of 2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide?
The InChIKey is CGCQQGIUEUSZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2FN2S/c14-7-4-5-10(9(16)6-7)18-11-3-1-2-8(15)12(11)13(17)19/h1-6,18H,(H2,17,19).
What are the key properties of 2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide?
2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide has a molecular weight of 404.10 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 114881816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).