(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

C20H27N2O2S+ — CID 2048705

IUPAC(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
SMILESCC1(C)CC2=C(CO1)C(=S)N[C@H](c1ccccc1)[NH+]2C[C@H]1CCCO1
InChIInChI=1S/C20H26N2O2S/c1-20(2)11-17-16(13-24-20)19(25)21-18(14-7-4-3-5-8-14)22(17)12-15-9-6-10-23-15/h3-5,7-8,15,18H,6,9-13H2,1-2H3,(H,21,25)/p+1/t15-,18+/m1/s1
InChIKeyPYWQZNPFVSSDSM-QAPCUYQASA-O
MW359.52 g/mol
LogP2.13
Rot. Bonds3

About (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

(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 (PubChem CID 2048705) has the molecular formula C20H27N2O2S+ and a molecular weight of 359.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2048705
Molecular FormulaC20H27N2O2S+
Molecular Weight359.52 g/mol
Exact Mass359.18
IUPAC Name(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
SMILESCC1(C)CC2=C(CO1)C(=S)N[C@H](c1ccccc1)[NH+]2C[C@H]1CCCO1
InChIInChI=1S/C20H26N2O2S/c1-20(2)11-17-16(13-24-20)19(25)21-18(14-7-4-3-5-8-14)22(17)12-15-9-6-10-23-15/h3-5,7-8,15,18H,6,9-13H2,1-2H3,(H,21,25)/p+1/t15-,18+/m1/s1
InChIKeyPYWQZNPFVSSDSM-QAPCUYQASA-O
XLogP2.13
TPSA34.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
1-benzyl-1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1530230
1-benzyl-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1530231
1-benzyl-1-[[(1S)-cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1530232
1-benzyl-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1530233
(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-tetrahydro-1H-pyrano[4,3-d]pyrimidin-1-ium-4-thione
CID 2047581
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC2=C(CO1)C(=S)N[C@H](c1ccccc1)[NH+]2C[C@H]1CCCO1.
What is the InChIKey of (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?
The InChIKey is PYWQZNPFVSSDSM-QAPCUYQASA-O. The full InChI is InChI=1S/C20H26N2O2S/c1-20(2)11-17-16(13-24-20)19(25)21-18(14-7-4-3-5-8-14)22(17)12-15-9-6-10-23-15/h3-5,7-8,15,18H,6,9-13H2,1-2H3,(H,21,25)/p+1/t15-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 359.52 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2048705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).