1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione

C23H22N2O2S — CID 40618152

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESS=c1nc(-c2ccccc2)n(C[C@@H]2COc3ccccc3O2)c2c1CCCC2
InChIInChI=1S/C23H22N2O2S/c28-23-18-10-4-5-11-19(18)25(22(24-23)16-8-2-1-3-9-16)14-17-15-26-20-12-6-7-13-21(20)27-17/h1-3,6-9,12-13,17H,4-5,10-11,14-15H2/t17-/m1/s1
InChIKeyNQQVYPMBZHYUKJ-QGZVFWFLSA-N
MW390.51 g/mol
LogP5.00
Rot. Bonds3

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 40618152) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID40618152
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESS=c1nc(-c2ccccc2)n(C[C@@H]2COc3ccccc3O2)c2c1CCCC2
InChIInChI=1S/C23H22N2O2S/c28-23-18-10-4-5-11-19(18)25(22(24-23)16-8-2-1-3-9-16)14-17-15-26-20-12-6-7-13-21(20)27-17/h1-3,6-9,12-13,17H,4-5,10-11,14-15H2/t17-/m1/s1
InChIKeyNQQVYPMBZHYUKJ-QGZVFWFLSA-N
XLogP5.00
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione with MolForge

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Related Compounds

2-phenyl-1-(3-phenylpropyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 992621
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
1-(4-methylphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
CID 4569077
(5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 34754535
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole
CID 72543894
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole
CID 129497522
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylpiperidine
CID 25174673
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 2174341
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione (CID 40618152) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione is S=c1nc(-c2ccccc2)n(C[C@@H]2COc3ccccc3O2)c2c1CCCC2.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is NQQVYPMBZHYUKJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22N2O2S/c28-23-18-10-4-5-11-19(18)25(22(24-23)16-8-2-1-3-9-16)14-17-15-26-20-12-6-7-13-21(20)27-17/h1-3,6-9,12-13,17H,4-5,10-11,14-15H2/t17-/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 390.51 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 40618152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).