5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide

C13H9Br2FN2S — CID 114891364

IUPAC5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1Nc1cc(Br)ccc1F
InChIInChI=1S/C13H9Br2FN2S/c14-7-2-4-11(9(5-7)13(17)19)18-12-6-8(15)1-3-10(12)16/h1-6,18H,(H2,17,19)
InChIKeyLZSGRVMPPWMDQV-UHFFFAOYSA-N
MW404.10 g/mol
LogP4.73
Rot. Bonds3

About 5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide

5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide (PubChem CID 114891364) has the molecular formula C13H9Br2FN2S and a molecular weight of 404.10 g/mol. Its IUPAC name is 5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
PubChem CID114891364
Molecular FormulaC13H9Br2FN2S
Molecular Weight404.10 g/mol
Exact Mass401.88
IUPAC Name5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1Nc1cc(Br)ccc1F
InChIInChI=1S/C13H9Br2FN2S/c14-7-2-4-11(9(5-7)13(17)19)18-12-6-8(15)1-3-10(12)16/h1-6,18H,(H2,17,19)
InChIKeyLZSGRVMPPWMDQV-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-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 43555873
5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide
CID 107612239
5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586202
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
CID 114891968
5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide
CID 114891611
2-anilino-5-bromobenzenecarbothioamide
CID 114891111
2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide
CID 63518556
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146
5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide
CID 114891166
5-chloro-2-(2-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997
2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide
CID 63519582

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide (CID 114891364) is 5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide is NC(=S)c1cc(Br)ccc1Nc1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide?
The InChIKey is LZSGRVMPPWMDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2FN2S/c14-7-2-4-11(9(5-7)13(17)19)18-12-6-8(15)1-3-10(12)16/h1-6,18H,(H2,17,19).
What are the key properties of 5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide?
5-bromo-2-(5-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 5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 114891364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).