2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol

C15H21N4OS+ — CID 91351571

IUPAC2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol
SMILESCCCCNc1ccc(/N=N/c2scc[n+]2CCO)cc1
InChIInChI=1S/C15H20N4OS/c1-2-3-8-16-13-4-6-14(7-5-13)17-18-15-19(9-11-20)10-12-21-15/h4-7,10,12,20H,2-3,8-9,11H2,1H3/p+1
InChIKeyAULLTHCTLCTRAY-UHFFFAOYSA-O
MW305.43 g/mol
LogP3.66
Rot. Bonds8

About 2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol

2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol (PubChem CID 91351571) has the molecular formula C15H21N4OS+ and a molecular weight of 305.43 g/mol. Its IUPAC name is 2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol
PubChem CID91351571
Molecular FormulaC15H21N4OS+
Molecular Weight305.43 g/mol
Exact Mass305.14
IUPAC Name2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol
SMILESCCCCNc1ccc(/N=N/c2scc[n+]2CCO)cc1
InChIInChI=1S/C15H20N4OS/c1-2-3-8-16-13-4-6-14(7-5-13)17-18-15-19(9-11-20)10-12-21-15/h4-7,10,12,20H,2-3,8-9,11H2,1H3/p+1
InChIKeyAULLTHCTLCTRAY-UHFFFAOYSA-O
XLogP3.66
TPSA60.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzenamine, N,N-dimethyl-4-(2-thiazolylazo)-
CID 298444
2-[4-Methyl-2-(phenylamino)-1,3-thiazol-3-yl]ethan-1-ol
CID 949020
Benzenamine, N,N-diethyl-4-(2-(2-thiazolyl)diazenyl)-
CID 104065
n-(Morpholin-4-ylphenyl)thiazol-2-amine
CID 87173699
N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-phenylaniline
CID 16205154
3-((4-Fluorophenyl)(thiazol-2-yl)amino)propan-1-ol
CID 57428846
2-{[4-(Diethylamino)phenyl]diazenyl}-3-methyl-1,3-thiazol-3-ium
CID 73556054
N'-ethyl-N-(2-fluorophenyl)-N'-[(2E,4E)-5-(1,3-thiazol-2-ylamino)sulfanylhepta-2,4,6-trien-2-yl]propane-1,3-diamine
CID 143497388
3-Methyl-2-((p-(N-methylanilino)phenyl)azo)thiazolium methyl sulphate
CID 16205153
3-Methyl-2-((p-(N-methylanilino)phenyl)azo)thiazolium hydroxide
CID 16205888
N-ethyl-N-(2-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-amine
CID 62752872
N-ethyl-N-(4-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-amine
CID 62753578

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol?
The IUPAC name of 2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol (CID 91351571) is 2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol.
What is the SMILES notation for 2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol?
The canonical SMILES for 2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol is CCCCNc1ccc(/N=N/c2scc[n+]2CCO)cc1.
What is the InChIKey of 2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol?
The InChIKey is AULLTHCTLCTRAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N4OS/c1-2-3-8-16-13-4-6-14(7-5-13)17-18-15-19(9-11-20)10-12-21-15/h4-7,10,12,20H,2-3,8-9,11H2,1H3/p+1.
What are the key properties of 2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol?
2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol has a molecular weight of 305.43 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(butylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 91351571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).