1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione

C23H24N2O2S — CID 18880303

IUPAC1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCCOc1ccc(-n2c(-c3cccc(OC)c3)nc(=S)c3c2CCCC3)cc1
InChIInChI=1S/C23H24N2O2S/c1-3-27-18-13-11-17(12-14-18)25-21-10-5-4-9-20(21)23(28)24-22(25)16-7-6-8-19(15-16)26-2/h6-8,11-15H,3-5,9-10H2,1-2H3
InChIKeyRCEMJIUCZYVPMS-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.55
Rot. Bonds5

About 1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione

1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 18880303) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID18880303
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCCOc1ccc(-n2c(-c3cccc(OC)c3)nc(=S)c3c2CCCC3)cc1
InChIInChI=1S/C23H24N2O2S/c1-3-27-18-13-11-17(12-14-18)25-21-10-5-4-9-20(21)23(28)24-22(25)16-7-6-8-19(15-16)26-2/h6-8,11-15H,3-5,9-10H2,1-2H3
InChIKeyRCEMJIUCZYVPMS-UHFFFAOYSA-N
XLogP5.55
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (CID 18880303) is 1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is CCOc1ccc(-n2c(-c3cccc(OC)c3)nc(=S)c3c2CCCC3)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is RCEMJIUCZYVPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-3-27-18-13-11-17(12-14-18)25-21-10-5-4-9-20(21)23(28)24-22(25)16-7-6-8-19(15-16)26-2/h6-8,11-15H,3-5,9-10H2,1-2H3.
What are the key properties of 1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 392.52 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 18880303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).