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

C11H13N4S+ — CID 90955743

IUPAC3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
SMILESCc1cc(N)ccc1/N=N/c1scc[n+]1C
InChIInChI=1S/C11H12N4S/c1-8-7-9(12)3-4-10(8)13-14-11-15(2)5-6-16-11/h3-7,12H,1-2H3/p+1
InChIKeyNYLIBSDCGCWACY-UHFFFAOYSA-O
MW233.32 g/mol
LogP2.88
Rot. Bonds2

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

3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (PubChem CID 90955743) has the molecular formula C11H13N4S+ and a molecular weight of 233.32 g/mol. Its IUPAC name is 3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.

Molecular Properties

Compound Name3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
PubChem CID90955743
Molecular FormulaC11H13N4S+
Molecular Weight233.32 g/mol
Exact Mass233.09
IUPAC Name3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
SMILESCc1cc(N)ccc1/N=N/c1scc[n+]1C
InChIInChI=1S/C11H12N4S/c1-8-7-9(12)3-4-10(8)13-14-11-15(2)5-6-16-11/h3-7,12H,1-2H3/p+1
InChIKeyNYLIBSDCGCWACY-UHFFFAOYSA-O
XLogP2.88
TPSA54.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methane;N,N,3-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
CID 159162434
N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dibromide
CID 130422007
4-[(4-amino-2-methylphenyl)diazenyl]-3-methylaniline
CID 21443876
N-ethyl-3-methyl-N-[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
CID 59207762
3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol
CID 59207801
N,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
CID 58992044
3-methyl-4-[[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]diazenyl]aniline
CID 88875036
carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine
CID 160893105
N-[5-(diethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]acetamide
CID 102191514
2-[2-[[4-(dimethylamino)-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetic acid
CID 59327701
sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 54609884
2-[2-[2-[2-(1-butan-2-yloxybutan-2-yloxy)ethoxy]ethoxy]ethoxy]-1-[N-[3-butan-2-yloxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethanol
CID 91252810

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The IUPAC name of 3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (CID 90955743) is 3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.
What is the SMILES notation for 3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The canonical SMILES for 3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is Cc1cc(N)ccc1/N=N/c1scc[n+]1C.
What is the InChIKey of 3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The InChIKey is NYLIBSDCGCWACY-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N4S/c1-8-7-9(12)3-4-10(8)13-14-11-15(2)5-6-16-11/h3-7,12H,1-2H3/p+1.
What are the key properties of 3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline has a molecular weight of 233.32 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is sourced from PubChem (CID 90955743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).