3-(1,3-thiazol-2-yl)aniline

C9H8N2S — CID 11019390

IUPAC3-(1,3-thiazol-2-yl)aniline
SMILESNc1cccc(-c2nccs2)c1
InChIInChI=1S/C9H8N2S/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-6H,10H2
InChIKeyJPPYODFEZAMAQD-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.39
Rot. Bonds1

About 3-(1,3-thiazol-2-yl)aniline

3-(1,3-thiazol-2-yl)aniline (PubChem CID 11019390) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-(1,3-thiazol-2-yl)aniline.

Molecular Properties

Compound Name3-(1,3-thiazol-2-yl)aniline
PubChem CID11019390
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name3-(1,3-thiazol-2-yl)aniline
SMILESNc1cccc(-c2nccs2)c1
InChIInChI=1S/C9H8N2S/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-6H,10H2
InChIKeyJPPYODFEZAMAQD-UHFFFAOYSA-N
XLogP2.39
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-2-yl)aniline?
The IUPAC name of 3-(1,3-thiazol-2-yl)aniline (CID 11019390) is 3-(1,3-thiazol-2-yl)aniline.
What is the SMILES notation for 3-(1,3-thiazol-2-yl)aniline?
The canonical SMILES for 3-(1,3-thiazol-2-yl)aniline is Nc1cccc(-c2nccs2)c1.
What is the InChIKey of 3-(1,3-thiazol-2-yl)aniline?
The InChIKey is JPPYODFEZAMAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-6H,10H2.
What are the key properties of 3-(1,3-thiazol-2-yl)aniline?
3-(1,3-thiazol-2-yl)aniline has a molecular weight of 176.24 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-2-yl)aniline is sourced from PubChem (CID 11019390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).