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

C22H20F2N2S — CID 6087863

IUPAC(8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESCC1CC2=C(NC(=S)NC2c2cccc(F)c2)/C(=C/c2cccc(F)c2)C1
InChIInChI=1S/C22H20F2N2S/c1-13-8-16(10-14-4-2-6-17(23)11-14)21-19(9-13)20(25-22(27)26-21)15-5-3-7-18(24)12-15/h2-7,10-13,20H,8-9H2,1H3,(H2,25,26,27)/b16-10+
InChIKeyPYYRKZQWKUWYCM-MHWRWJLKSA-N
MW382.48 g/mol
LogP5.25
Rot. Bonds2

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

(8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione (PubChem CID 6087863) has the molecular formula C22H20F2N2S and a molecular weight of 382.48 g/mol. Its IUPAC name is (8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione.

Molecular Properties

Compound Name(8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
PubChem CID6087863
Molecular FormulaC22H20F2N2S
Molecular Weight382.48 g/mol
Exact Mass382.13
IUPAC Name(8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESCC1CC2=C(NC(=S)NC2c2cccc(F)c2)/C(=C/c2cccc(F)c2)C1
InChIInChI=1S/C22H20F2N2S/c1-13-8-16(10-14-4-2-6-17(23)11-14)21-19(9-13)20(25-22(27)26-21)15-5-3-7-18(24)12-15/h2-7,10-13,20H,8-9H2,1H3,(H2,25,26,27)/b16-10+
InChIKeyPYYRKZQWKUWYCM-MHWRWJLKSA-N
XLogP5.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.25
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)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The IUPAC name of (8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione (CID 6087863) is (8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione.
What is the SMILES notation for (8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The canonical SMILES for (8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione is CC1CC2=C(NC(=S)NC2c2cccc(F)c2)/C(=C/c2cccc(F)c2)C1.
What is the InChIKey of (8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The InChIKey is PYYRKZQWKUWYCM-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H20F2N2S/c1-13-8-16(10-14-4-2-6-17(23)11-14)21-19(9-13)20(25-22(27)26-21)15-5-3-7-18(24)12-15/h2-7,10-13,20H,8-9H2,1H3,(H2,25,26,27)/b16-10+.
What are the key properties of (8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
(8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione has a molecular weight of 382.48 g/mol, XLogP of 5.25, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione is sourced from PubChem (CID 6087863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).