6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile

C16H18BrN5OS — CID 168627423

IUPAC6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile
SMILESN#CCCCCCOc1ccc(Br)cc1C=NNc1nc(N)cs1
InChIInChI=1S/C16H18BrN5OS/c17-13-5-6-14(23-8-4-2-1-3-7-18)12(9-13)10-20-22-16-21-15(19)11-24-16/h5-6,9-11H,1-4,8,19H2,(H,21,22)
InChIKeyQBXRZLUFYTVSDW-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.40
Rot. Bonds9

About 6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile

6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile (PubChem CID 168627423) has the molecular formula C16H18BrN5OS and a molecular weight of 408.33 g/mol. Its IUPAC name is 6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile.

Molecular Properties

Compound Name6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile
PubChem CID168627423
Molecular FormulaC16H18BrN5OS
Molecular Weight408.33 g/mol
Exact Mass407.04
IUPAC Name6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile
SMILESN#CCCCCCOc1ccc(Br)cc1C=NNc1nc(N)cs1
InChIInChI=1S/C16H18BrN5OS/c17-13-5-6-14(23-8-4-2-1-3-7-18)12(9-13)10-20-22-16-21-15(19)11-24-16/h5-6,9-11H,1-4,8,19H2,(H,21,22)
InChIKeyQBXRZLUFYTVSDW-UHFFFAOYSA-N
XLogP4.40
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]hexanenitrile
CID 168627446
ethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate
CID 168627432
[[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea
CID 168535628
2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile
CID 168576917
2-N-[(2-pentoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625942
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromo-6-ethoxyphenol
CID 168626937
2-N-[(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626917
2-[2-[[5-bromo-2-(4-cyanobutoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572678
2-N-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626848
6-[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]hexanenitrile
CID 168618709
2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile
CID 51427306
ethyl 2-[2-[2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624200

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile?
The IUPAC name of 6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile (CID 168627423) is 6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile.
What is the SMILES notation for 6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile?
The canonical SMILES for 6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile is N#CCCCCCOc1ccc(Br)cc1C=NNc1nc(N)cs1.
What is the InChIKey of 6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile?
The InChIKey is QBXRZLUFYTVSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5OS/c17-13-5-6-14(23-8-4-2-1-3-7-18)12(9-13)10-20-22-16-21-15(19)11-24-16/h5-6,9-11H,1-4,8,19H2,(H,21,22).
What are the key properties of 6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile?
6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile has a molecular weight of 408.33 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile is sourced from PubChem (CID 168627423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).