5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide

C15H14Br2N2S — CID 107574743

IUPAC5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide
SMILESCc1cc(Nc2ccc(Br)cc2C(N)=S)cc(C)c1Br
InChIInChI=1S/C15H14Br2N2S/c1-8-5-11(6-9(2)14(8)17)19-13-4-3-10(16)7-12(13)15(18)20/h3-7,19H,1-2H3,(H2,18,20)
InChIKeyBJGSUWMHLYFMHV-UHFFFAOYSA-N
MW414.17 g/mol
LogP5.21
Rot. Bonds3

About 5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide

5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide (PubChem CID 107574743) has the molecular formula C15H14Br2N2S and a molecular weight of 414.17 g/mol. Its IUPAC name is 5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide
PubChem CID107574743
Molecular FormulaC15H14Br2N2S
Molecular Weight414.17 g/mol
Exact Mass411.92
IUPAC Name5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide
SMILESCc1cc(Nc2ccc(Br)cc2C(N)=S)cc(C)c1Br
InChIInChI=1S/C15H14Br2N2S/c1-8-5-11(6-9(2)14(8)17)19-13-4-3-10(16)7-12(13)15(18)20/h3-7,19H,1-2H3,(H2,18,20)
InChIKeyBJGSUWMHLYFMHV-UHFFFAOYSA-N
XLogP5.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.17
LogP ≤ 55.21
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-anilino-5-bromobenzenecarbothioamide
CID 114891111
5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586202
5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide
CID 114891166
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146
5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide
CID 114891148
5-bromo-2-(3-methoxyanilino)benzenecarbothioamide
CID 114891258
5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364
5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide
CID 107612239
5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide
CID 114891611
5-bromo-2-(4-propoxyanilino)benzenecarbothioamide
CID 114891694
5-bromo-2-(3-ethoxyanilino)benzenecarbothioamide
CID 114891537
5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide
CID 114892111

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide (CID 107574743) is 5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide is Cc1cc(Nc2ccc(Br)cc2C(N)=S)cc(C)c1Br.
What is the InChIKey of 5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide?
The InChIKey is BJGSUWMHLYFMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2S/c1-8-5-11(6-9(2)14(8)17)19-13-4-3-10(16)7-12(13)15(18)20/h3-7,19H,1-2H3,(H2,18,20).
What are the key properties of 5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide?
5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide has a molecular weight of 414.17 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide is sourced from PubChem (CID 107574743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).