(4R,5S)-2,3,5-trimethyl-4-phenyl-4,5-dihydro-1,3-thiazol-3-ium

C12H16NS+ — CID 176815481

IUPAC(4R,5S)-2,3,5-trimethyl-4-phenyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCC1=[N+](C)[C@H](c2ccccc2)[C@H](C)S1
InChIInChI=1S/C12H16NS/c1-9-12(13(3)10(2)14-9)11-7-5-4-6-8-11/h4-9,12H,1-3H3/q+1/t9-,12-/m0/s1
InChIKeyRAHMYHSGNMPYGF-CABZTGNLSA-N
MW206.33 g/mol
LogP2.92
Rot. Bonds1

About (4R,5S)-2,3,5-trimethyl-4-phenyl-4,5-dihydro-1,3-thiazol-3-ium

(4R,5S)-2,3,5-trimethyl-4-phenyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 176815481) has the molecular formula C12H16NS+ and a molecular weight of 206.33 g/mol. Its IUPAC name is (4R,5S)-2,3,5-trimethyl-4-phenyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name(4R,5S)-2,3,5-trimethyl-4-phenyl-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID176815481
Molecular FormulaC12H16NS+
Molecular Weight206.33 g/mol
Exact Mass206.10
IUPAC Name(4R,5S)-2,3,5-trimethyl-4-phenyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCC1=[N+](C)[C@H](c2ccccc2)[C@H](C)S1
InChIInChI=1S/C12H16NS/c1-9-12(13(3)10(2)14-9)11-7-5-4-6-8-11/h4-9,12H,1-3H3/q+1/t9-,12-/m0/s1
InChIKeyRAHMYHSGNMPYGF-CABZTGNLSA-N
XLogP2.92
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.92
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

(2S,3R)-2-methyl-3-phenylthiirane
CID 134929070
(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
CID 134920072
1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium
CID 20677988
2-methyl-3-phenylcyclopropan-1-ol
CID 100919927
4,5,5-trimethyl-2-phenyl-1,3-thiazolidine
CID 123280342
5-methyl-4-phenyl-3-propan-2-yl-1,3-thiazolidin-2-one
CID 175254602
(2R)-2-methyl-3-phenyloxirane
CID 12040001
(2R,3S)-2-methyl-3-phenyloxirane
CID 6452030
5-methyl-2-phenyl-2,5-dihydro-1H-imidazole
CID 58401069
(4S,5S)-N,1,3-trimethyl-4,5-diphenyl-N-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-2-amine chloride
CID 10669781
(2-chloro-2,3-dimethylcyclopropyl)benzene
CID 589290
(6R)-2-methyl-6-phenyl-1,4,5,6-tetrahydropyrimidine
CID 134952379

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2,3,5-trimethyl-4-phenyl-4,5-dihydro-1,3-thiazol-3-ium?
The IUPAC name of (4R,5S)-2,3,5-trimethyl-4-phenyl-4,5-dihydro-1,3-thiazol-3-ium (CID 176815481) is (4R,5S)-2,3,5-trimethyl-4-phenyl-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for (4R,5S)-2,3,5-trimethyl-4-phenyl-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for (4R,5S)-2,3,5-trimethyl-4-phenyl-4,5-dihydro-1,3-thiazol-3-ium is CC1=[N+](C)[C@H](c2ccccc2)[C@H](C)S1.
What is the InChIKey of (4R,5S)-2,3,5-trimethyl-4-phenyl-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is RAHMYHSGNMPYGF-CABZTGNLSA-N. The full InChI is InChI=1S/C12H16NS/c1-9-12(13(3)10(2)14-9)11-7-5-4-6-8-11/h4-9,12H,1-3H3/q+1/t9-,12-/m0/s1.
What are the key properties of (4R,5S)-2,3,5-trimethyl-4-phenyl-4,5-dihydro-1,3-thiazol-3-ium?
(4R,5S)-2,3,5-trimethyl-4-phenyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 206.33 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2,3,5-trimethyl-4-phenyl-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 176815481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).