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

C21H18Cl2N2S — CID 6066649

IUPAC(8E)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESS=C1NC2=C(CCC/C2=C\c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C21H18Cl2N2S/c22-16-8-4-13(5-9-16)12-15-2-1-3-18-19(24-21(26)25-20(15)18)14-6-10-17(23)11-7-14/h4-12,19H,1-3H2,(H2,24,25,26)/b15-12+
InChIKeyKVSPYRASURNEPV-NTCAYCPXSA-N
MW401.36 g/mol
LogP6.03
Rot. Bonds2

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

(8E)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione (PubChem CID 6066649) has the molecular formula C21H18Cl2N2S and a molecular weight of 401.36 g/mol. Its IUPAC name is (8E)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione.

Molecular Properties

Compound Name(8E)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
PubChem CID6066649
Molecular FormulaC21H18Cl2N2S
Molecular Weight401.36 g/mol
Exact Mass400.06
IUPAC Name(8E)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESS=C1NC2=C(CCC/C2=C\c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C21H18Cl2N2S/c22-16-8-4-13(5-9-16)12-15-2-1-3-18-19(24-21(26)25-20(15)18)14-6-10-17(23)11-7-14/h4-12,19H,1-3H2,(H2,24,25,26)/b15-12+
InChIKeyKVSPYRASURNEPV-NTCAYCPXSA-N
XLogP6.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.36
LogP ≤ 56.03
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-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The IUPAC name of (8E)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione (CID 6066649) is (8E)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione.
What is the SMILES notation for (8E)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The canonical SMILES for (8E)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione is S=C1NC2=C(CCC/C2=C\c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1.
What is the InChIKey of (8E)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The InChIKey is KVSPYRASURNEPV-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H18Cl2N2S/c22-16-8-4-13(5-9-16)12-15-2-1-3-18-19(24-21(26)25-20(15)18)14-6-10-17(23)11-7-14/h4-12,19H,1-3H2,(H2,24,25,26)/b15-12+.
What are the key properties of (8E)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
(8E)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione has a molecular weight of 401.36 g/mol, XLogP of 6.03, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione is sourced from PubChem (CID 6066649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).