(8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione

C24H26N2S — CID 6278881

IUPAC(8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESCc1ccc(/C=C2\CC(C)CC3=C2NC(=S)NC3c2ccc(C)cc2)cc1
InChIInChI=1S/C24H26N2S/c1-15-4-8-18(9-5-15)14-20-12-17(3)13-21-22(25-24(27)26-23(20)21)19-10-6-16(2)7-11-19/h4-11,14,17,22H,12-13H2,1-3H3,(H2,25,26,27)/b20-14+
InChIKeyZNYUDPJGWDILSJ-XSFVSMFZSA-N
MW374.55 g/mol
LogP5.59
Rot. Bonds2

About (8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione

(8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione (PubChem CID 6278881) has the molecular formula C24H26N2S and a molecular weight of 374.55 g/mol. Its IUPAC name is (8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione.

Molecular Properties

Compound Name(8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
PubChem CID6278881
Molecular FormulaC24H26N2S
Molecular Weight374.55 g/mol
Exact Mass374.18
IUPAC Name(8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESCc1ccc(/C=C2\CC(C)CC3=C2NC(=S)NC3c2ccc(C)cc2)cc1
InChIInChI=1S/C24H26N2S/c1-15-4-8-18(9-5-15)14-20-12-17(3)13-21-22(25-24(27)26-23(20)21)19-10-6-16(2)7-11-19/h4-11,14,17,22H,12-13H2,1-3H3,(H2,25,26,27)/b20-14+
InChIKeyZNYUDPJGWDILSJ-XSFVSMFZSA-N
XLogP5.59
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.55
LogP ≤ 55.59
H-Bond Donors ≤ 52
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 (8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The IUPAC name of (8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione (CID 6278881) is (8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione.
What is the SMILES notation for (8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The canonical SMILES for (8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione is Cc1ccc(/C=C2\CC(C)CC3=C2NC(=S)NC3c2ccc(C)cc2)cc1.
What is the InChIKey of (8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The InChIKey is ZNYUDPJGWDILSJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H26N2S/c1-15-4-8-18(9-5-15)14-20-12-17(3)13-21-22(25-24(27)26-23(20)21)19-10-6-16(2)7-11-19/h4-11,14,17,22H,12-13H2,1-3H3,(H2,25,26,27)/b20-14+.
What are the key properties of (8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
(8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione has a molecular weight of 374.55 g/mol, XLogP of 5.59, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione is sourced from PubChem (CID 6278881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).