4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide

C25H23BrN4S — CID 45125447

IUPAC4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide
SMILESC=CC[n+]1c(-c2ccc(C)cc2)csc1Nc1ccc(/N=N/c2ccccc2)cc1.[Br-]
InChIInChI=1S/C25H22N4S.BrH/c1-3-17-29-24(20-11-9-19(2)10-12-20)18-30-25(29)26-21-13-15-23(16-14-21)28-27-22-7-5-4-6-8-22;/h3-16,18H,1,17H2,2H3;1H/b28-27+;
InChIKeyWJRHSQKTPIDRLX-RXQWRGDBSA-N
MW491.46 g/mol
LogP4.36
Rot. Bonds7

About 4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide

4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide (PubChem CID 45125447) has the molecular formula C25H23BrN4S and a molecular weight of 491.46 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide
PubChem CID45125447
Molecular FormulaC25H23BrN4S
Molecular Weight491.46 g/mol
Exact Mass490.08
IUPAC Name4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide
SMILESC=CC[n+]1c(-c2ccc(C)cc2)csc1Nc1ccc(/N=N/c2ccccc2)cc1.[Br-]
InChIInChI=1S/C25H22N4S.BrH/c1-3-17-29-24(20-11-9-19(2)10-12-20)18-30-25(29)26-21-13-15-23(16-14-21)28-27-22-7-5-4-6-8-22;/h3-16,18H,1,17H2,2H3;1H/b28-27+;
InChIKeyWJRHSQKTPIDRLX-RXQWRGDBSA-N
XLogP4.36
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_D(8)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide
CID 45125449
N-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide
CID 45125415
1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone
CID 126574994
N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine
CID 50878225
3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine
CID 3415898
3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide
CID 45125483
3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine
CID 3415899
3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium
CID 54222066
4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene
CID 90739457
N-tert-butyl-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide
CID 2833344
N-[4-(4-phenyldiazenylphenyl)phenyl]acetamide
CID 2749691
bis(4-methylphenyl)diazene
CID 10389

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide?
The IUPAC name of 4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide (CID 45125447) is 4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide.
What is the SMILES notation for 4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide?
The canonical SMILES for 4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide is C=CC[n+]1c(-c2ccc(C)cc2)csc1Nc1ccc(/N=N/c2ccccc2)cc1.[Br-].
What is the InChIKey of 4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide?
The InChIKey is WJRHSQKTPIDRLX-RXQWRGDBSA-N. The full InChI is InChI=1S/C25H22N4S.BrH/c1-3-17-29-24(20-11-9-19(2)10-12-20)18-30-25(29)26-21-13-15-23(16-14-21)28-27-22-7-5-4-6-8-22;/h3-16,18H,1,17H2,2H3;1H/b28-27+;.
What are the key properties of 4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide?
4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide has a molecular weight of 491.46 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide is sourced from PubChem (CID 45125447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).