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

C21H19Br2N3S — CID 54582840

IUPAC(8E)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCN1CC2=C(NC(=S)NC2c2cccc(Br)c2)/C(=C/c2cccc(Br)c2)C1
InChIInChI=1S/C21H19Br2N3S/c1-26-11-15(8-13-4-2-6-16(22)9-13)20-18(12-26)19(24-21(27)25-20)14-5-3-7-17(23)10-14/h2-10,19H,11-12H2,1H3,(H2,24,25,27)/b15-8+
InChIKeySCXAFDGHPIMNIR-OVCLIPMQSA-N
MW505.28 g/mol
LogP5.01
Rot. Bonds2

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

(8E)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (PubChem CID 54582840) has the molecular formula C21H19Br2N3S and a molecular weight of 505.28 g/mol. Its IUPAC name is (8E)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name(8E)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
PubChem CID54582840
Molecular FormulaC21H19Br2N3S
Molecular Weight505.28 g/mol
Exact Mass502.97
IUPAC Name(8E)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCN1CC2=C(NC(=S)NC2c2cccc(Br)c2)/C(=C/c2cccc(Br)c2)C1
InChIInChI=1S/C21H19Br2N3S/c1-26-11-15(8-13-4-2-6-16(22)9-13)20-18(12-26)19(24-21(27)25-20)14-5-3-7-17(23)10-14/h2-10,19H,11-12H2,1H3,(H2,24,25,27)/b15-8+
InChIKeySCXAFDGHPIMNIR-OVCLIPMQSA-N
XLogP5.01
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.28
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of (8E)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (CID 54582840) is (8E)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for (8E)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for (8E)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is CN1CC2=C(NC(=S)NC2c2cccc(Br)c2)/C(=C/c2cccc(Br)c2)C1.
What is the InChIKey of (8E)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is SCXAFDGHPIMNIR-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H19Br2N3S/c1-26-11-15(8-13-4-2-6-16(22)9-13)20-18(12-26)19(24-21(27)25-20)14-5-3-7-17(23)10-14/h2-10,19H,11-12H2,1H3,(H2,24,25,27)/b15-8+.
What are the key properties of (8E)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
(8E)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 505.28 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 54582840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).