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

C23H24N2S — CID 980448

IUPAC(4S,8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESCc1ccc(/C=C2\CCCC3=C2NC(=S)N[C@H]3c2ccc(C)cc2)cc1
InChIInChI=1S/C23H24N2S/c1-15-6-10-17(11-7-15)14-19-4-3-5-20-21(24-23(26)25-22(19)20)18-12-8-16(2)9-13-18/h6-14,21H,3-5H2,1-2H3,(H2,24,25,26)/b19-14+/t21-/m0/s1
InChIKeyIJILAXXAWSYFLJ-CURYZJDOSA-N
MW360.53 g/mol
LogP5.34
Rot. Bonds2

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

(4S,8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione (PubChem CID 980448) has the molecular formula C23H24N2S and a molecular weight of 360.53 g/mol. Its IUPAC name is (4S,8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione.

Molecular Properties

Compound Name(4S,8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
PubChem CID980448
Molecular FormulaC23H24N2S
Molecular Weight360.53 g/mol
Exact Mass360.17
IUPAC Name(4S,8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESCc1ccc(/C=C2\CCCC3=C2NC(=S)N[C@H]3c2ccc(C)cc2)cc1
InChIInChI=1S/C23H24N2S/c1-15-6-10-17(11-7-15)14-19-4-3-5-20-21(24-23(26)25-22(19)20)18-12-8-16(2)9-13-18/h6-14,21H,3-5H2,1-2H3,(H2,24,25,26)/b19-14+/t21-/m0/s1
InChIKeyIJILAXXAWSYFLJ-CURYZJDOSA-N
XLogP5.34
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.53
LogP ≤ 55.34
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 (4S,8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The IUPAC name of (4S,8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione (CID 980448) is (4S,8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione.
What is the SMILES notation for (4S,8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The canonical SMILES for (4S,8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione is Cc1ccc(/C=C2\CCCC3=C2NC(=S)N[C@H]3c2ccc(C)cc2)cc1.
What is the InChIKey of (4S,8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The InChIKey is IJILAXXAWSYFLJ-CURYZJDOSA-N. The full InChI is InChI=1S/C23H24N2S/c1-15-6-10-17(11-7-15)14-19-4-3-5-20-21(24-23(26)25-22(19)20)18-12-8-16(2)9-13-18/h6-14,21H,3-5H2,1-2H3,(H2,24,25,26)/b19-14+/t21-/m0/s1.
What are the key properties of (4S,8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
(4S,8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione has a molecular weight of 360.53 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione is sourced from PubChem (CID 980448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).