N-(2-bromoethyl)-4-[[4-[[(3,4-dimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl]diazenyl]-N-ethylaniline

C22H25BrN6S — CID 91330124

IUPACN-(2-bromoethyl)-4-[[4-[[(3,4-dimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl]diazenyl]-N-ethylaniline
SMILESCCN(CCBr)c1ccc(/N=N/c2ccc(C=NN=c3scc(C)n3C)cc2)cc1
InChIInChI=1S/C22H25BrN6S/c1-4-29(14-13-23)21-11-9-20(10-12-21)26-25-19-7-5-18(6-8-19)15-24-27-22-28(3)17(2)16-30-22/h5-12,15-16H,4,13-14H2,1-3H3/b24-15?,26-25+,27-22?
InChIKeyVJMTYGRZNFPKGQ-YPYBWXOVSA-N
MW485.46 g/mol
LogP5.97
Rot. Bonds8

About N-(2-bromoethyl)-4-[[4-[[(3,4-dimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl]diazenyl]-N-ethylaniline

N-(2-bromoethyl)-4-[[4-[[(3,4-dimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl]diazenyl]-N-ethylaniline (PubChem CID 91330124) has the molecular formula C22H25BrN6S and a molecular weight of 485.46 g/mol. Its IUPAC name is N-(2-bromoethyl)-4-[[4-[[(3,4-dimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl]diazenyl]-N-ethylaniline.

Molecular Properties

Compound NameN-(2-bromoethyl)-4-[[4-[[(3,4-dimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl]diazenyl]-N-ethylaniline
PubChem CID91330124
Molecular FormulaC22H25BrN6S
Molecular Weight485.46 g/mol
Exact Mass484.10
IUPAC NameN-(2-bromoethyl)-4-[[4-[[(3,4-dimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl]diazenyl]-N-ethylaniline
SMILESCCN(CCBr)c1ccc(/N=N/c2ccc(C=NN=c3scc(C)n3C)cc2)cc1
InChIInChI=1S/C22H25BrN6S/c1-4-29(14-13-23)21-11-9-20(10-12-21)26-25-19-7-5-18(6-8-19)15-24-27-22-28(3)17(2)16-30-22/h5-12,15-16H,4,13-14H2,1-3H3/b24-15?,26-25+,27-22?
InChIKeyVJMTYGRZNFPKGQ-YPYBWXOVSA-N
XLogP5.97
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoethyl)-4-[[4-[[(Z)-(3,4-dimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl]diazenyl]-N-ethylaniline
CID 87580332
4-[(E)-[(Z)-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135666890
3,4-dimethyl-N-[(1-methylimidazol-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 69054615
3,4-dimethyl-N-[(3-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
CID 1498076
(2E,5R)-2-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135851405
2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 87412965
1-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-methyl-1,3-thiazol-3-yl]ethanone
CID 17036885
2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol
CID 102049909
4-[[4-[[bis(4-methylphenyl)hydrazinylidene]methyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline
CID 118655354
(Z)-N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-ethyl-4-methyl-1,3-thiazol-2-imine
CID 6895451
N,N-diethyl-4-[[4-(methylideneamino)phenyl]diazenyl]aniline
CID 140607759
2-[[4-[[4-[ethyl(2-thiophen-3-ylethyl)amino]phenyl]diazenyl]phenyl]methylidene]propanedinitrile
CID 101124286

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-4-[[4-[[(3,4-dimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl]diazenyl]-N-ethylaniline?
The IUPAC name of N-(2-bromoethyl)-4-[[4-[[(3,4-dimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl]diazenyl]-N-ethylaniline (CID 91330124) is N-(2-bromoethyl)-4-[[4-[[(3,4-dimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl]diazenyl]-N-ethylaniline.
What is the SMILES notation for N-(2-bromoethyl)-4-[[4-[[(3,4-dimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl]diazenyl]-N-ethylaniline?
The canonical SMILES for N-(2-bromoethyl)-4-[[4-[[(3,4-dimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl]diazenyl]-N-ethylaniline is CCN(CCBr)c1ccc(/N=N/c2ccc(C=NN=c3scc(C)n3C)cc2)cc1.
What is the InChIKey of N-(2-bromoethyl)-4-[[4-[[(3,4-dimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl]diazenyl]-N-ethylaniline?
The InChIKey is VJMTYGRZNFPKGQ-YPYBWXOVSA-N. The full InChI is InChI=1S/C22H25BrN6S/c1-4-29(14-13-23)21-11-9-20(10-12-21)26-25-19-7-5-18(6-8-19)15-24-27-22-28(3)17(2)16-30-22/h5-12,15-16H,4,13-14H2,1-3H3/b24-15?,26-25+,27-22?.
What are the key properties of N-(2-bromoethyl)-4-[[4-[[(3,4-dimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl]diazenyl]-N-ethylaniline?
N-(2-bromoethyl)-4-[[4-[[(3,4-dimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl]diazenyl]-N-ethylaniline has a molecular weight of 485.46 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4-[[4-[[(3,4-dimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl]diazenyl]-N-ethylaniline is sourced from PubChem (CID 91330124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).