5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide

C13H9Br2ClN2S — CID 114891968

IUPAC5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1Nc1ccc(Cl)cc1Br
InChIInChI=1S/C13H9Br2ClN2S/c14-7-1-3-11(9(5-7)13(17)19)18-12-4-2-8(16)6-10(12)15/h1-6,18H,(H2,17,19)
InChIKeyTYBFMHVOODKHIC-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.24
Rot. Bonds3

About 5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide

5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide (PubChem CID 114891968) has the molecular formula C13H9Br2ClN2S and a molecular weight of 420.56 g/mol. Its IUPAC name is 5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
PubChem CID114891968
Molecular FormulaC13H9Br2ClN2S
Molecular Weight420.56 g/mol
Exact Mass417.85
IUPAC Name5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1Nc1ccc(Cl)cc1Br
InChIInChI=1S/C13H9Br2ClN2S/c14-7-1-3-11(9(5-7)13(17)19)18-12-4-2-8(16)6-10(12)15/h1-6,18H,(H2,17,19)
InChIKeyTYBFMHVOODKHIC-UHFFFAOYSA-N
XLogP5.24
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.24
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-(2-bromo-4-chloroanilino)-5-fluorobenzenecarbothioamide
CID 81270250
2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide
CID 63519582
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146
5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364
2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide
CID 63518556
5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide
CID 107612239
2-anilino-5-bromobenzenecarbothioamide
CID 114891111
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
N-(4-bromo-2-carbamothioylphenyl)-2,4-dichlorobenzamide
CID 82695357
2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide
CID 63672844
5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586202
5-chloro-2-(2-chloroanilino)benzenecarbothioamide
CID 55223289

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide (CID 114891968) is 5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide is NC(=S)c1cc(Br)ccc1Nc1ccc(Cl)cc1Br.
What is the InChIKey of 5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide?
The InChIKey is TYBFMHVOODKHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClN2S/c14-7-1-3-11(9(5-7)13(17)19)18-12-4-2-8(16)6-10(12)15/h1-6,18H,(H2,17,19).
What are the key properties of 5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide?
5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide has a molecular weight of 420.56 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide is sourced from PubChem (CID 114891968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).