2-(oxolan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C12H16N2OS — CID 106477263

IUPAC2-(oxolan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(C2CCOC2)[nH]c2c1CCCC2
InChIInChI=1S/C12H16N2OS/c16-12-9-3-1-2-4-10(9)13-11(14-12)8-5-6-15-7-8/h8H,1-7H2,(H,13,14,16)
InChIKeyAJBRMHZKODURGK-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.52
Rot. Bonds1

About 2-(oxolan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-(oxolan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477263) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(oxolan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(oxolan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477263
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-(oxolan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(C2CCOC2)[nH]c2c1CCCC2
InChIInChI=1S/C12H16N2OS/c16-12-9-3-1-2-4-10(9)13-11(14-12)8-5-6-15-7-8/h8H,1-7H2,(H,13,14,16)
InChIKeyAJBRMHZKODURGK-UHFFFAOYSA-N
XLogP2.52
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.52
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-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477125
2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 113839181
5-ethyl-6-methyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione
CID 106477013
5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
CID 106477076
2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477113
2-[2-(2-methoxyethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477142
2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477147
2-(2-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477208
2-(oxan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477229
2-(2-methoxyethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477270
2-(oxolan-3-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477324
2-(3-Methoxypropyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477360

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(oxolan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477263) is 2-(oxolan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(oxolan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(oxolan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is S=c1nc(C2CCOC2)[nH]c2c1CCCC2.
What is the InChIKey of 2-(oxolan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is AJBRMHZKODURGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c16-12-9-3-1-2-4-10(9)13-11(14-12)8-5-6-15-7-8/h8H,1-7H2,(H,13,14,16).
What are the key properties of 2-(oxolan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(oxolan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 236.34 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).