(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione

C23H24N2O2S — CID 6070636

IUPAC(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione
SMILESCOc1ccc(/C=C2\CCCC3C2=NC(=S)NC3c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H24N2O2S/c1-26-18-10-6-15(7-11-18)14-17-4-3-5-20-21(24-23(28)25-22(17)20)16-8-12-19(27-2)13-9-16/h6-14,20-21H,3-5H2,1-2H3,(H,24,28)/b17-14+
InChIKeyGOZPBMCCEGQPIM-SAPNQHFASA-N
MW392.52 g/mol
LogP4.96
Rot. Bonds4

About (8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione

(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione (PubChem CID 6070636) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is (8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione.

Molecular Properties

Compound Name(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione
PubChem CID6070636
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione
SMILESCOc1ccc(/C=C2\CCCC3C2=NC(=S)NC3c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H24N2O2S/c1-26-18-10-6-15(7-11-18)14-17-4-3-5-20-21(24-23(28)25-22(17)20)16-8-12-19(27-2)13-9-16/h6-14,20-21H,3-5H2,1-2H3,(H,24,28)/b17-14+
InChIKeyGOZPBMCCEGQPIM-SAPNQHFASA-N
XLogP4.96
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
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 (8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione?
The IUPAC name of (8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione (CID 6070636) is (8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione.
What is the SMILES notation for (8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione?
The canonical SMILES for (8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione is COc1ccc(/C=C2\CCCC3C2=NC(=S)NC3c2ccc(OC)cc2)cc1.
What is the InChIKey of (8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione?
The InChIKey is GOZPBMCCEGQPIM-SAPNQHFASA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-26-18-10-6-15(7-11-18)14-17-4-3-5-20-21(24-23(28)25-22(17)20)16-8-12-19(27-2)13-9-16/h6-14,20-21H,3-5H2,1-2H3,(H,24,28)/b17-14+.
What are the key properties of (8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione?
(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione has a molecular weight of 392.52 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-3,4,4a,5,6,7-hexahydroquinazoline-2-thione is sourced from PubChem (CID 6070636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).