N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide

C17H16Br2N4S — CID 87611381

IUPACN-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide
SMILESC[n+]1cc(Br)sc1/N=N/c1ccc(NCc2ccccc2)cc1.[Br-]
InChIInChI=1S/C17H15BrN4S.BrH/c1-22-12-16(18)23-17(22)21-20-15-9-7-14(8-10-15)19-11-13-5-3-2-4-6-13;/h2-10,12H,11H2,1H3;1H
InChIKeyBQICIAFQPYZBNW-UHFFFAOYSA-N
MW468.22 g/mol
LogP2.37
Rot. Bonds5

About N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide

N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide (PubChem CID 87611381) has the molecular formula C17H16Br2N4S and a molecular weight of 468.22 g/mol. Its IUPAC name is N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide.

Molecular Properties

Compound NameN-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide
PubChem CID87611381
Molecular FormulaC17H16Br2N4S
Molecular Weight468.22 g/mol
Exact Mass465.95
IUPAC NameN-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide
SMILESC[n+]1cc(Br)sc1/N=N/c1ccc(NCc2ccccc2)cc1.[Br-]
InChIInChI=1S/C17H15BrN4S.BrH/c1-22-12-16(18)23-17(22)21-20-15-9-7-14(8-10-15)19-11-13-5-3-2-4-6-13;/h2-10,12H,11H2,1H3;1H
InChIKeyBQICIAFQPYZBNW-UHFFFAOYSA-N
XLogP2.37
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.22
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide?
The IUPAC name of N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide (CID 87611381) is N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide.
What is the SMILES notation for N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide?
The canonical SMILES for N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide is C[n+]1cc(Br)sc1/N=N/c1ccc(NCc2ccccc2)cc1.[Br-].
What is the InChIKey of N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide?
The InChIKey is BQICIAFQPYZBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4S.BrH/c1-22-12-16(18)23-17(22)21-20-15-9-7-14(8-10-15)19-11-13-5-3-2-4-6-13;/h2-10,12H,11H2,1H3;1H.
What are the key properties of N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide?
N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide has a molecular weight of 468.22 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide is sourced from PubChem (CID 87611381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).