3-methyl-4-[[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]diazenyl]aniline

C17H16N6S — CID 88875036

IUPAC3-methyl-4-[[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]diazenyl]aniline
SMILESCc1cc(N)ccc1/N=N/c1ccc(/N=N/c2nccs2)c(C)c1
InChIInChI=1S/C17H16N6S/c1-11-9-13(18)3-5-15(11)21-20-14-4-6-16(12(2)10-14)22-23-17-19-7-8-24-17/h3-10H,18H2,1-2H3/b21-20+,23-22+
InChIKeyGXKGJLZNMJTVJL-RLJRJAJVSA-N
MW336.42 g/mol
LogP6.17
Rot. Bonds4

About 3-methyl-4-[[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]diazenyl]aniline

3-methyl-4-[[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]diazenyl]aniline (PubChem CID 88875036) has the molecular formula C17H16N6S and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-methyl-4-[[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]diazenyl]aniline.

Molecular Properties

Compound Name3-methyl-4-[[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]diazenyl]aniline
PubChem CID88875036
Molecular FormulaC17H16N6S
Molecular Weight336.42 g/mol
Exact Mass336.12
IUPAC Name3-methyl-4-[[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]diazenyl]aniline
SMILESCc1cc(N)ccc1/N=N/c1ccc(/N=N/c2nccs2)c(C)c1
InChIInChI=1S/C17H16N6S/c1-11-9-13(18)3-5-15(11)21-20-14-4-6-16(12(2)10-14)22-23-17-19-7-8-24-17/h3-10H,18H2,1-2H3/b21-20+,23-22+
InChIKeyGXKGJLZNMJTVJL-RLJRJAJVSA-N
XLogP6.17
TPSA88.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.42
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]diazenyl]aniline?
The IUPAC name of 3-methyl-4-[[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]diazenyl]aniline (CID 88875036) is 3-methyl-4-[[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]diazenyl]aniline.
What is the SMILES notation for 3-methyl-4-[[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]diazenyl]aniline?
The canonical SMILES for 3-methyl-4-[[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]diazenyl]aniline is Cc1cc(N)ccc1/N=N/c1ccc(/N=N/c2nccs2)c(C)c1.
What is the InChIKey of 3-methyl-4-[[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]diazenyl]aniline?
The InChIKey is GXKGJLZNMJTVJL-RLJRJAJVSA-N. The full InChI is InChI=1S/C17H16N6S/c1-11-9-13(18)3-5-15(11)21-20-14-4-6-16(12(2)10-14)22-23-17-19-7-8-24-17/h3-10H,18H2,1-2H3/b21-20+,23-22+.
What are the key properties of 3-methyl-4-[[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]diazenyl]aniline?
3-methyl-4-[[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]diazenyl]aniline has a molecular weight of 336.42 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]diazenyl]aniline is sourced from PubChem (CID 88875036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).