6-methyl-3-(2-phenylethyl)-1,4-dihydroquinazoline-2-thione

C17H18N2S — CID 11448938

IUPAC6-methyl-3-(2-phenylethyl)-1,4-dihydroquinazoline-2-thione
SMILESCc1ccc2c(c1)CN(CCc1ccccc1)C(=S)N2
InChIInChI=1S/C17H18N2S/c1-13-7-8-16-15(11-13)12-19(17(20)18-16)10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,18,20)
InChIKeyLBIVXNVXHYOGIM-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.75
Rot. Bonds3

About 6-methyl-3-(2-phenylethyl)-1,4-dihydroquinazoline-2-thione

6-methyl-3-(2-phenylethyl)-1,4-dihydroquinazoline-2-thione (PubChem CID 11448938) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 6-methyl-3-(2-phenylethyl)-1,4-dihydroquinazoline-2-thione.

Molecular Properties

Compound Name6-methyl-3-(2-phenylethyl)-1,4-dihydroquinazoline-2-thione
PubChem CID11448938
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name6-methyl-3-(2-phenylethyl)-1,4-dihydroquinazoline-2-thione
SMILESCc1ccc2c(c1)CN(CCc1ccccc1)C(=S)N2
InChIInChI=1S/C17H18N2S/c1-13-7-8-16-15(11-13)12-19(17(20)18-16)10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,18,20)
InChIKeyLBIVXNVXHYOGIM-UHFFFAOYSA-N
XLogP3.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 6-methyl-3-(2-phenylethyl)-1,4-dihydroquinazoline-2-thione?
The IUPAC name of 6-methyl-3-(2-phenylethyl)-1,4-dihydroquinazoline-2-thione (CID 11448938) is 6-methyl-3-(2-phenylethyl)-1,4-dihydroquinazoline-2-thione.
What is the SMILES notation for 6-methyl-3-(2-phenylethyl)-1,4-dihydroquinazoline-2-thione?
The canonical SMILES for 6-methyl-3-(2-phenylethyl)-1,4-dihydroquinazoline-2-thione is Cc1ccc2c(c1)CN(CCc1ccccc1)C(=S)N2.
What is the InChIKey of 6-methyl-3-(2-phenylethyl)-1,4-dihydroquinazoline-2-thione?
The InChIKey is LBIVXNVXHYOGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-13-7-8-16-15(11-13)12-19(17(20)18-16)10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,18,20).
What are the key properties of 6-methyl-3-(2-phenylethyl)-1,4-dihydroquinazoline-2-thione?
6-methyl-3-(2-phenylethyl)-1,4-dihydroquinazoline-2-thione has a molecular weight of 282.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2-phenylethyl)-1,4-dihydroquinazoline-2-thione is sourced from PubChem (CID 11448938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).