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

C19H25N2OS+ — CID 7614478

IUPAC(2S)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,6,7,8-hexahydro-1H-quinazolin-1-ium-4-thione
SMILESS=C1N[C@H](c2ccccc2)[NH+](C[C@@H]2CCCO2)C2=C1CCCC2
InChIInChI=1S/C19H24N2OS/c23-19-16-10-4-5-11-17(16)21(13-15-9-6-12-22-15)18(20-19)14-7-2-1-3-8-14/h1-3,7-8,15,18H,4-6,9-13H2,(H,20,23)/p+1/t15-,18-/m0/s1
InChIKeyRXVQOODXQFDNAH-YJBOKZPZSA-O
MW329.49 g/mol
LogP2.51
Rot. Bonds3

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

(2S)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,6,7,8-hexahydro-1H-quinazolin-1-ium-4-thione (PubChem CID 7614478) has the molecular formula C19H25N2OS+ and a molecular weight of 329.49 g/mol. Its IUPAC name is (2S)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,6,7,8-hexahydro-1H-quinazolin-1-ium-4-thione.

Molecular Properties

Compound Name(2S)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,6,7,8-hexahydro-1H-quinazolin-1-ium-4-thione
PubChem CID7614478
Molecular FormulaC19H25N2OS+
Molecular Weight329.49 g/mol
Exact Mass329.17
IUPAC Name(2S)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,6,7,8-hexahydro-1H-quinazolin-1-ium-4-thione
SMILESS=C1N[C@H](c2ccccc2)[NH+](C[C@@H]2CCCO2)C2=C1CCCC2
InChIInChI=1S/C19H24N2OS/c23-19-16-10-4-5-11-17(16)21(13-15-9-6-12-22-15)18(20-19)14-7-2-1-3-8-14/h1-3,7-8,15,18H,4-6,9-13H2,(H,20,23)/p+1/t15-,18-/m0/s1
InChIKeyRXVQOODXQFDNAH-YJBOKZPZSA-O
XLogP2.51
TPSA25.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
N-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroisoquinoline-2(1H)-carbothioamide
CID 4767732
1-(2-Phenylethyl)-3-(tetrahydrofuran-2-ylmethyl)thiourea
CID 2918416
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-5,6,7,8-tetrahydro-2H-quinazolin-3-ium-4-thiol
CID 90680516
5-Benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione
CID 3546586
5-(2-Phenylethyl)-1-(tetrahydro-2-furanylmethyl)-1,3,5-triazinane-2-thione
CID 4352142
4-benzyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 3192014
1-[(2-Fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 4344234
1-[(2-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7944325
1-[(2-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7944327
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7944846

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,6,7,8-hexahydro-1H-quinazolin-1-ium-4-thione?
The IUPAC name of (2S)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,6,7,8-hexahydro-1H-quinazolin-1-ium-4-thione (CID 7614478) is (2S)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,6,7,8-hexahydro-1H-quinazolin-1-ium-4-thione.
What is the SMILES notation for (2S)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,6,7,8-hexahydro-1H-quinazolin-1-ium-4-thione?
The canonical SMILES for (2S)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,6,7,8-hexahydro-1H-quinazolin-1-ium-4-thione is S=C1N[C@H](c2ccccc2)[NH+](C[C@@H]2CCCO2)C2=C1CCCC2.
What is the InChIKey of (2S)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,6,7,8-hexahydro-1H-quinazolin-1-ium-4-thione?
The InChIKey is RXVQOODXQFDNAH-YJBOKZPZSA-O. The full InChI is InChI=1S/C19H24N2OS/c23-19-16-10-4-5-11-17(16)21(13-15-9-6-12-22-15)18(20-19)14-7-2-1-3-8-14/h1-3,7-8,15,18H,4-6,9-13H2,(H,20,23)/p+1/t15-,18-/m0/s1.
What are the key properties of (2S)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,6,7,8-hexahydro-1H-quinazolin-1-ium-4-thione?
(2S)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,6,7,8-hexahydro-1H-quinazolin-1-ium-4-thione has a molecular weight of 329.49 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2,3,5,6,7,8-hexahydro-1H-quinazolin-1-ium-4-thione is sourced from PubChem (CID 7614478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).