2-(2-hydroxy-2,2-diphenylethyl)-1H-quinazoline-4-thione

C22H18N2OS — CID 101333730

IUPAC2-(2-hydroxy-2,2-diphenylethyl)-1H-quinazoline-4-thione
SMILESOC(Cc1nc(=S)c2ccccc2[nH]1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18N2OS/c25-22(16-9-3-1-4-10-16,17-11-5-2-6-12-17)15-20-23-19-14-8-7-13-18(19)21(26)24-20/h1-14,25H,15H2,(H,23,24,26)
InChIKeyLLIHZUSSGOLEQP-UHFFFAOYSA-N
MW358.47 g/mol
LogP4.77
Rot. Bonds4

About 2-(2-hydroxy-2,2-diphenylethyl)-1H-quinazoline-4-thione

2-(2-hydroxy-2,2-diphenylethyl)-1H-quinazoline-4-thione (PubChem CID 101333730) has the molecular formula C22H18N2OS and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-(2-hydroxy-2,2-diphenylethyl)-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(2-hydroxy-2,2-diphenylethyl)-1H-quinazoline-4-thione
PubChem CID101333730
Molecular FormulaC22H18N2OS
Molecular Weight358.47 g/mol
Exact Mass358.11
IUPAC Name2-(2-hydroxy-2,2-diphenylethyl)-1H-quinazoline-4-thione
SMILESOC(Cc1nc(=S)c2ccccc2[nH]1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18N2OS/c25-22(16-9-3-1-4-10-16,17-11-5-2-6-12-17)15-20-23-19-14-8-7-13-18(19)21(26)24-20/h1-14,25H,15H2,(H,23,24,26)
InChIKeyLLIHZUSSGOLEQP-UHFFFAOYSA-N
XLogP4.77
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-hydroxy-2,2-diphenylethyl)-1H-quinazoline-4-thione?
The IUPAC name of 2-(2-hydroxy-2,2-diphenylethyl)-1H-quinazoline-4-thione (CID 101333730) is 2-(2-hydroxy-2,2-diphenylethyl)-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(2-hydroxy-2,2-diphenylethyl)-1H-quinazoline-4-thione?
The canonical SMILES for 2-(2-hydroxy-2,2-diphenylethyl)-1H-quinazoline-4-thione is OC(Cc1nc(=S)c2ccccc2[nH]1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-hydroxy-2,2-diphenylethyl)-1H-quinazoline-4-thione?
The InChIKey is LLIHZUSSGOLEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS/c25-22(16-9-3-1-4-10-16,17-11-5-2-6-12-17)15-20-23-19-14-8-7-13-18(19)21(26)24-20/h1-14,25H,15H2,(H,23,24,26).
What are the key properties of 2-(2-hydroxy-2,2-diphenylethyl)-1H-quinazoline-4-thione?
2-(2-hydroxy-2,2-diphenylethyl)-1H-quinazoline-4-thione has a molecular weight of 358.47 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2,2-diphenylethyl)-1H-quinazoline-4-thione is sourced from PubChem (CID 101333730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).