(2R)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione

C18H25N2O2S+ — CID 2047581

IUPAC(2R)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione
SMILESCOCC[NH+]1C2=C(COC(C)(C)C2)C(=S)N[C@H]1c1ccccc1
InChIInChI=1S/C18H24N2O2S/c1-18(2)11-15-14(12-22-18)17(23)19-16(20(15)9-10-21-3)13-7-5-4-6-8-13/h4-8,16H,9-12H2,1-3H3,(H,19,23)/p+1/t16-/m1/s1
InChIKeyKNCXBUXQXDXGCX-MRXNPFEDSA-O
MW333.48 g/mol
LogP1.60
Rot. Bonds4

About (2R)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione

(2R)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione (PubChem CID 2047581) has the molecular formula C18H25N2O2S+ and a molecular weight of 333.48 g/mol. Its IUPAC name is (2R)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione.

Molecular Properties

Compound Name(2R)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione
PubChem CID2047581
Molecular FormulaC18H25N2O2S+
Molecular Weight333.48 g/mol
Exact Mass333.16
IUPAC Name(2R)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione
SMILESCOCC[NH+]1C2=C(COC(C)(C)C2)C(=S)N[C@H]1c1ccccc1
InChIInChI=1S/C18H24N2O2S/c1-18(2)11-15-14(12-22-18)17(23)19-16(20(15)9-10-21-3)13-7-5-4-6-8-13/h4-8,16H,9-12H2,1-3H3,(H,19,23)/p+1/t16-/m1/s1
InChIKeyKNCXBUXQXDXGCX-MRXNPFEDSA-O
XLogP1.60
TPSA34.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,7-Dimethyl-1-(oxolan-2-ylmethyl)-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 4527934
1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-1,2,3,5,7,8-hexahydro-4H-pyrano[4,3-d]pyrimidine-4-thione
CID 4538513
4-Methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione
CID 44613316
(2R)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,6,7,8-hexahydro-1H-quinazolin-1-ium-4-thione
CID 2047550
(2R)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,6,7,8-hexahydroquinazoline-4-thione
CID 2047551
(2R)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 2047582
(2S)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione
CID 2047583
(2S)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 2047584
(2S)-7,7-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,8-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione
CID 2048705
(2S)-7,7-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 2048706
2-phenyl-1-(tetrahydrofuran-2-ylmethyl)-2,3,5,6,7,8-hexahydroquinazoline-4(1H)-thione
CID 3284333
(2S)-1-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,6,7,8-hexahydroquinazoline-4-thione
CID 6589266

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione?
The IUPAC name of (2R)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione (CID 2047581) is (2R)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione.
What is the SMILES notation for (2R)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione?
The canonical SMILES for (2R)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione is COCC[NH+]1C2=C(COC(C)(C)C2)C(=S)N[C@H]1c1ccccc1.
What is the InChIKey of (2R)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione?
The InChIKey is KNCXBUXQXDXGCX-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H24N2O2S/c1-18(2)11-15-14(12-22-18)17(23)19-16(20(15)9-10-21-3)13-7-5-4-6-8-13/h4-8,16H,9-12H2,1-3H3,(H,19,23)/p+1/t16-/m1/s1.
What are the key properties of (2R)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione?
(2R)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione has a molecular weight of 333.48 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione is sourced from PubChem (CID 2047581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).