N-non-8-ynyl-4-(1,3-thiazol-2-yl)aniline

C18H22N2S — CID 166594200

IUPACN-non-8-ynyl-4-(1,3-thiazol-2-yl)aniline
SMILESC#CCCCCCCCNc1ccc(-c2nccs2)cc1
InChIInChI=1S/C18H22N2S/c1-2-3-4-5-6-7-8-13-19-17-11-9-16(10-12-17)18-20-14-15-21-18/h1,9-12,14-15,19H,3-8,13H2
InChIKeyZQNVWDVVJXBCRL-UHFFFAOYSA-N
MW298.45 g/mol
LogP5.20
Rot. Bonds9

About N-non-8-ynyl-4-(1,3-thiazol-2-yl)aniline

N-non-8-ynyl-4-(1,3-thiazol-2-yl)aniline (PubChem CID 166594200) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is N-non-8-ynyl-4-(1,3-thiazol-2-yl)aniline.

Molecular Properties

Compound NameN-non-8-ynyl-4-(1,3-thiazol-2-yl)aniline
PubChem CID166594200
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC NameN-non-8-ynyl-4-(1,3-thiazol-2-yl)aniline
SMILESC#CCCCCCCCNc1ccc(-c2nccs2)cc1
InChIInChI=1S/C18H22N2S/c1-2-3-4-5-6-7-8-13-19-17-11-9-16(10-12-17)18-20-14-15-21-18/h1,9-12,14-15,19H,3-8,13H2
InChIKeyZQNVWDVVJXBCRL-UHFFFAOYSA-N
XLogP5.20
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-non-8-ynyl-4-(1,3-thiazol-2-yl)aniline?
The IUPAC name of N-non-8-ynyl-4-(1,3-thiazol-2-yl)aniline (CID 166594200) is N-non-8-ynyl-4-(1,3-thiazol-2-yl)aniline.
What is the SMILES notation for N-non-8-ynyl-4-(1,3-thiazol-2-yl)aniline?
The canonical SMILES for N-non-8-ynyl-4-(1,3-thiazol-2-yl)aniline is C#CCCCCCCCNc1ccc(-c2nccs2)cc1.
What is the InChIKey of N-non-8-ynyl-4-(1,3-thiazol-2-yl)aniline?
The InChIKey is ZQNVWDVVJXBCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-2-3-4-5-6-7-8-13-19-17-11-9-16(10-12-17)18-20-14-15-21-18/h1,9-12,14-15,19H,3-8,13H2.
What are the key properties of N-non-8-ynyl-4-(1,3-thiazol-2-yl)aniline?
N-non-8-ynyl-4-(1,3-thiazol-2-yl)aniline has a molecular weight of 298.45 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-non-8-ynyl-4-(1,3-thiazol-2-yl)aniline is sourced from PubChem (CID 166594200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).