(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione

C20H17Br2N3S — CID 71658755

IUPAC(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione
SMILESS=C1NC2=C(CNC/C2=C\c2ccc(Br)cc2)C(c2ccc(Br)cc2)N1
InChIInChI=1S/C20H17Br2N3S/c21-15-5-1-12(2-6-15)9-14-10-23-11-17-18(24-20(26)25-19(14)17)13-3-7-16(22)8-4-13/h1-9,18,23H,10-11H2,(H2,24,25,26)/b14-9+
InChIKeyZLOAHHMCQTXYOG-NTEUORMPSA-N
MW491.25 g/mol
LogP4.67
Rot. Bonds2

About (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione

(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 71658755) has the molecular formula C20H17Br2N3S and a molecular weight of 491.25 g/mol. Its IUPAC name is (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID71658755
Molecular FormulaC20H17Br2N3S
Molecular Weight491.25 g/mol
Exact Mass488.95
IUPAC Name(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione
SMILESS=C1NC2=C(CNC/C2=C\c2ccc(Br)cc2)C(c2ccc(Br)cc2)N1
InChIInChI=1S/C20H17Br2N3S/c21-15-5-1-12(2-6-15)9-14-10-23-11-17-18(24-20(26)25-19(14)17)13-3-7-16(22)8-4-13/h1-9,18,23H,10-11H2,(H2,24,25,26)/b14-9+
InChIKeyZLOAHHMCQTXYOG-NTEUORMPSA-N
XLogP4.67
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.25
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione (CID 71658755) is (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione is S=C1NC2=C(CNC/C2=C\c2ccc(Br)cc2)C(c2ccc(Br)cc2)N1.
What is the InChIKey of (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is ZLOAHHMCQTXYOG-NTEUORMPSA-N. The full InChI is InChI=1S/C20H17Br2N3S/c21-15-5-1-12(2-6-15)9-14-10-23-11-17-18(24-20(26)25-19(14)17)13-3-7-16(22)8-4-13/h1-9,18,23H,10-11H2,(H2,24,25,26)/b14-9+.
What are the key properties of (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione?
(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 491.25 g/mol, XLogP of 4.67, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 71658755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).