(2S)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione

C18H24N2O2S — CID 2047584

IUPAC(2S)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
SMILESCOCCN1C2=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)/t16-/m0/s1
InChIKeyKNCXBUXQXDXGCX-INIZCTEOSA-N
MW332.47 g/mol
LogP3.02
Rot. Bonds4

About (2S)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione

(2S)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione (PubChem CID 2047584) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is (2S)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name(2S)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
PubChem CID2047584
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name(2S)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
SMILESCOCCN1C2=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)/t16-/m0/s1
InChIKeyKNCXBUXQXDXGCX-INIZCTEOSA-N
XLogP3.02
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
(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)-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
(2S)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,6,7,8-hexahydro-1H-quinazolin-1-ium-4-thione
CID 7614478

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The IUPAC name of (2S)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione (CID 2047584) is (2S)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for (2S)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The canonical SMILES for (2S)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione is COCCN1C2=C(COC(C)(C)C2)C(=S)N[C@@H]1c1ccccc1.
What is the InChIKey of (2S)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The InChIKey is KNCXBUXQXDXGCX-INIZCTEOSA-N. 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)/t16-/m0/s1.
What are the key properties of (2S)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
(2S)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione has a molecular weight of 332.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methoxyethyl)-7,7-dimethyl-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 2047584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).