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

C17H16BrN4S+ — CID 87610309

IUPACN-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
SMILESC[n+]1cc(Br)sc1/N=N/c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C17H15BrN4S/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/p+1
InChIKeyNUUTWWYDBHRQKQ-UHFFFAOYSA-O
MW388.31 g/mol
LogP5.36
Rot. Bonds5

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

N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (PubChem CID 87610309) has the molecular formula C17H16BrN4S+ and a molecular weight of 388.31 g/mol. Its IUPAC name is N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.

Molecular Properties

Compound NameN-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
PubChem CID87610309
Molecular FormulaC17H16BrN4S+
Molecular Weight388.31 g/mol
Exact Mass387.03
IUPAC NameN-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
SMILESC[n+]1cc(Br)sc1/N=N/c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C17H15BrN4S/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/p+1
InChIKeyNUUTWWYDBHRQKQ-UHFFFAOYSA-O
XLogP5.36
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.36
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?
The IUPAC name of N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (CID 87610309) is N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.
What is the SMILES notation for N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The canonical SMILES for N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is C[n+]1cc(Br)sc1/N=N/c1ccc(NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The InChIKey is NUUTWWYDBHRQKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15BrN4S/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/p+1.
What are the key properties of N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline has a molecular weight of 388.31 g/mol, XLogP of 5.36, 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 is sourced from PubChem (CID 87610309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).