3-benzyl-2-propan-2-yl-1,3-benzothiazol-3-ium

C17H18NS+ — CID 87086508

IUPAC3-benzyl-2-propan-2-yl-1,3-benzothiazol-3-ium
SMILESCC(C)c1sc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C17H18NS/c1-13(2)17-18(12-14-8-4-3-5-9-14)15-10-6-7-11-16(15)19-17/h3-11,13H,12H2,1-2H3/q+1
InChIKeyQYFDVFMEXPCACQ-UHFFFAOYSA-N
MW268.41 g/mol
LogP4.36
Rot. Bonds3

About 3-benzyl-2-propan-2-yl-1,3-benzothiazol-3-ium

3-benzyl-2-propan-2-yl-1,3-benzothiazol-3-ium (PubChem CID 87086508) has the molecular formula C17H18NS+ and a molecular weight of 268.41 g/mol. Its IUPAC name is 3-benzyl-2-propan-2-yl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-benzyl-2-propan-2-yl-1,3-benzothiazol-3-ium
PubChem CID87086508
Molecular FormulaC17H18NS+
Molecular Weight268.41 g/mol
Exact Mass268.12
IUPAC Name3-benzyl-2-propan-2-yl-1,3-benzothiazol-3-ium
SMILESCC(C)c1sc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C17H18NS/c1-13(2)17-18(12-14-8-4-3-5-9-14)15-10-6-7-11-16(15)19-17/h3-11,13H,12H2,1-2H3/q+1
InChIKeyQYFDVFMEXPCACQ-UHFFFAOYSA-N
XLogP4.36
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 54.36
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

3-benzyl-2-propan-2-yloxy-1,3-benzothiazol-3-ium
CID 139744251
4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 54065591
3-benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139744044
3-ethyl-1,3-benzothiazol-3-ium-2-thiol
CID 20589270
tert-butyl 3-benzyl-1,3-benzothiazol-3-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139744312
1-benzyl-2,6-dimethylpyridin-1-ium
CID 67849381
(3-benzyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)-phenyl(113C)methanol
CID 10363024
3-benzyl-2-(1,2,2-trifluoroethenyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744023
3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-8-methylchromen-4-one
CID 139223134
3-propyl-1,3-benzothiazol-3-ium-2-amine
CID 52904080
3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium
CID 4743690
2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
CID 126959882

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-propan-2-yl-1,3-benzothiazol-3-ium?
The IUPAC name of 3-benzyl-2-propan-2-yl-1,3-benzothiazol-3-ium (CID 87086508) is 3-benzyl-2-propan-2-yl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-benzyl-2-propan-2-yl-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-benzyl-2-propan-2-yl-1,3-benzothiazol-3-ium is CC(C)c1sc2ccccc2[n+]1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-propan-2-yl-1,3-benzothiazol-3-ium?
The InChIKey is QYFDVFMEXPCACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NS/c1-13(2)17-18(12-14-8-4-3-5-9-14)15-10-6-7-11-16(15)19-17/h3-11,13H,12H2,1-2H3/q+1.
What are the key properties of 3-benzyl-2-propan-2-yl-1,3-benzothiazol-3-ium?
3-benzyl-2-propan-2-yl-1,3-benzothiazol-3-ium has a molecular weight of 268.41 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-propan-2-yl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 87086508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).