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

C22H20F2N2S — CID 20833728

IUPAC(8Z)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESCC1CC2=C(NC(=S)NC2c2ccc(F)cc2)/C(=C\c2ccc(F)cc2)C1
InChIInChI=1S/C22H20F2N2S/c1-13-10-16(12-14-2-6-17(23)7-3-14)21-19(11-13)20(25-22(27)26-21)15-4-8-18(24)9-5-15/h2-9,12-13,20H,10-11H2,1H3,(H2,25,26,27)/b16-12-
InChIKeyFFYCJYXISQRSOH-VBKFSLOCSA-N
MW382.48 g/mol
LogP5.25
Rot. Bonds2

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

(8Z)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione (PubChem CID 20833728) has the molecular formula C22H20F2N2S and a molecular weight of 382.48 g/mol. Its IUPAC name is (8Z)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione.

Molecular Properties

Compound Name(8Z)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
PubChem CID20833728
Molecular FormulaC22H20F2N2S
Molecular Weight382.48 g/mol
Exact Mass382.13
IUPAC Name(8Z)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESCC1CC2=C(NC(=S)NC2c2ccc(F)cc2)/C(=C\c2ccc(F)cc2)C1
InChIInChI=1S/C22H20F2N2S/c1-13-10-16(12-14-2-6-17(23)7-3-14)21-19(11-13)20(25-22(27)26-21)15-4-8-18(24)9-5-15/h2-9,12-13,20H,10-11H2,1H3,(H2,25,26,27)/b16-12-
InChIKeyFFYCJYXISQRSOH-VBKFSLOCSA-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 (8Z)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The IUPAC name of (8Z)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione (CID 20833728) is (8Z)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione.
What is the SMILES notation for (8Z)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The canonical SMILES for (8Z)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione is CC1CC2=C(NC(=S)NC2c2ccc(F)cc2)/C(=C\c2ccc(F)cc2)C1.
What is the InChIKey of (8Z)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The InChIKey is FFYCJYXISQRSOH-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H20F2N2S/c1-13-10-16(12-14-2-6-17(23)7-3-14)21-19(11-13)20(25-22(27)26-21)15-4-8-18(24)9-5-15/h2-9,12-13,20H,10-11H2,1H3,(H2,25,26,27)/b16-12-.
What are the key properties of (8Z)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
(8Z)-4-(4-fluorophenyl)-8-[(4-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 (8Z)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione is sourced from PubChem (CID 20833728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).