2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C13H18N2OS — CID 106477147

IUPAC2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(CC2CCCO2)[nH]c2c1CCCC2
InChIInChI=1S/C13H18N2OS/c17-13-10-5-1-2-6-11(10)14-12(15-13)8-9-4-3-7-16-9/h9H,1-8H2,(H,14,15,17)
InChIKeyWARMCRWBGLBDAR-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.74
Rot. Bonds2

About 2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477147) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477147
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(CC2CCCO2)[nH]c2c1CCCC2
InChIInChI=1S/C13H18N2OS/c17-13-10-5-1-2-6-11(10)14-12(15-13)8-9-4-3-7-16-9/h9H,1-8H2,(H,14,15,17)
InChIKeyWARMCRWBGLBDAR-UHFFFAOYSA-N
XLogP2.74
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 113839181
2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475064
2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475110
2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475367
6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475823
6-tert-butyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475872
6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476128
5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476597
5,6-dimethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476650
5-ethyl-6-methyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476892
2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477098
2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477113

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477147) is 2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is S=c1nc(CC2CCCO2)[nH]c2c1CCCC2.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is WARMCRWBGLBDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c17-13-10-5-1-2-6-11(10)14-12(15-13)8-9-4-3-7-16-9/h9H,1-8H2,(H,14,15,17).
What are the key properties of 2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 250.37 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).