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

C23H25N3S — CID 5468388

IUPAC(8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCc1ccc(/C=C2\CN(C)CC3=C2NC(=S)NC3c2ccc(C)cc2)cc1
InChIInChI=1S/C23H25N3S/c1-15-4-8-17(9-5-15)12-19-13-26(3)14-20-21(24-23(27)25-22(19)20)18-10-6-16(2)7-11-18/h4-12,21H,13-14H2,1-3H3,(H2,24,25,27)/b19-12+
InChIKeySDOOTLZSUVDCHE-XDHOZWIPSA-N
MW375.54 g/mol
LogP4.11
Rot. Bonds2

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

(8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (PubChem CID 5468388) has the molecular formula C23H25N3S and a molecular weight of 375.54 g/mol. Its IUPAC name is (8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name(8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
PubChem CID5468388
Molecular FormulaC23H25N3S
Molecular Weight375.54 g/mol
Exact Mass375.18
IUPAC Name(8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCc1ccc(/C=C2\CN(C)CC3=C2NC(=S)NC3c2ccc(C)cc2)cc1
InChIInChI=1S/C23H25N3S/c1-15-4-8-17(9-5-15)12-19-13-26(3)14-20-21(24-23(27)25-22(19)20)18-10-6-16(2)7-11-18/h4-12,21H,13-14H2,1-3H3,(H2,24,25,27)/b19-12+
InChIKeySDOOTLZSUVDCHE-XDHOZWIPSA-N
XLogP4.11
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 54.11
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)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of (8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (CID 5468388) is (8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for (8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for (8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is Cc1ccc(/C=C2\CN(C)CC3=C2NC(=S)NC3c2ccc(C)cc2)cc1.
What is the InChIKey of (8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is SDOOTLZSUVDCHE-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H25N3S/c1-15-4-8-17(9-5-15)12-19-13-26(3)14-20-21(24-23(27)25-22(19)20)18-10-6-16(2)7-11-18/h4-12,21H,13-14H2,1-3H3,(H2,24,25,27)/b19-12+.
What are the key properties of (8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
(8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 375.54 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 5468388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).