2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione

C20H24N2OS — CID 2974227

IUPAC2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCc1cccc(-c2nc(=S)c3c(n2CC2CCCO2)CCCC3)c1
InChIInChI=1S/C20H24N2OS/c1-14-6-4-7-15(12-14)19-21-20(24)17-9-2-3-10-18(17)22(19)13-16-8-5-11-23-16/h4,6-7,12,16H,2-3,5,8-11,13H2,1H3
InChIKeyCFHZAIREYRLZPC-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.65
Rot. Bonds3

About 2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione

2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 2974227) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID2974227
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCc1cccc(-c2nc(=S)c3c(n2CC2CCCO2)CCCC3)c1
InChIInChI=1S/C20H24N2OS/c1-14-6-4-7-15(12-14)19-21-20(24)17-9-2-3-10-18(17)22(19)13-16-8-5-11-23-16/h4,6-7,12,16H,2-3,5,8-11,13H2,1H3
InChIKeyCFHZAIREYRLZPC-UHFFFAOYSA-N
XLogP4.65
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione (CID 2974227) is 2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione is Cc1cccc(-c2nc(=S)c3c(n2CC2CCCO2)CCCC3)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is CFHZAIREYRLZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-14-6-4-7-15(12-14)19-21-20(24)17-9-2-3-10-18(17)22(19)13-16-8-5-11-23-16/h4,6-7,12,16H,2-3,5,8-11,13H2,1H3.
What are the key properties of 2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 340.49 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 2974227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).