3-benzyl-1,3-thiazol-3-ium

C10H10NS+ — CID 11608559

IUPAC3-benzyl-1,3-thiazol-3-ium
SMILESc1ccc(C[n+]2ccsc2)cc1
InChIInChI=1S/C10H10NS/c1-2-4-10(5-3-1)8-11-6-7-12-9-11/h1-7,9H,8H2/q+1
InChIKeyVRBQHWBVNLNLOZ-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.08
Rot. Bonds2

About 3-benzyl-1,3-thiazol-3-ium

3-benzyl-1,3-thiazol-3-ium (PubChem CID 11608559) has the molecular formula C10H10NS+ and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-benzyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-benzyl-1,3-thiazol-3-ium
PubChem CID11608559
Molecular FormulaC10H10NS+
Molecular Weight176.26 g/mol
Exact Mass176.05
IUPAC Name3-benzyl-1,3-thiazol-3-ium
SMILESc1ccc(C[n+]2ccsc2)cc1
InChIInChI=1S/C10H10NS/c1-2-4-10(5-3-1)8-11-6-7-12-9-11/h1-7,9H,8H2/q+1
InChIKeyVRBQHWBVNLNLOZ-UHFFFAOYSA-N
XLogP2.08
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-(1,3-Thiazol-2-yl)phenyl)methanamine
CID 21066395
1-Benzyl-3-thiazol-2-yl-thiourea
CID 700723
2-Phenylthiazole
CID 547494
2-(Phenylethynyl)thiazole
CID 11735574
5-Methyl-2-phenyl-1,3-thiazole
CID 551875
5-Bromo-2-phenyl-1,3-thiazole
CID 13546649
Phenyl(1,3-thiazol-2-yl)methanamine
CID 20773071
2-Benzyl-1,3-thiazole
CID 21183829
[3-(1,3-Thiazol-2-YL)phenyl]methylamine
CID 18525727
3-methyl-2-[(E)-(1-methylquinolin-4-ylidene)methyl]-1,3-thiazol-3-ium iodide
CID 155514820
3-[Benzyl(ethyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one
CID 46232156
3-[Benzyl(methyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one
CID 46232200

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,3-thiazol-3-ium?
The IUPAC name of 3-benzyl-1,3-thiazol-3-ium (CID 11608559) is 3-benzyl-1,3-thiazol-3-ium.
What is the SMILES notation for 3-benzyl-1,3-thiazol-3-ium?
The canonical SMILES for 3-benzyl-1,3-thiazol-3-ium is c1ccc(C[n+]2ccsc2)cc1.
What is the InChIKey of 3-benzyl-1,3-thiazol-3-ium?
The InChIKey is VRBQHWBVNLNLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10NS/c1-2-4-10(5-3-1)8-11-6-7-12-9-11/h1-7,9H,8H2/q+1.
What are the key properties of 3-benzyl-1,3-thiazol-3-ium?
3-benzyl-1,3-thiazol-3-ium has a molecular weight of 176.26 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,3-thiazol-3-ium is sourced from PubChem (CID 11608559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).