2-phenyl-8H-pyrimido[4,5-d]pyrimidine-5-thione

C12H8N4S — CID 54594145

IUPAC2-phenyl-8H-pyrimido[4,5-d]pyrimidine-5-thione
SMILESS=c1nc[nH]c2nc(-c3ccccc3)ncc12
InChIInChI=1S/C12H8N4S/c17-12-9-6-13-10(8-4-2-1-3-5-8)16-11(9)14-7-15-12/h1-7H,(H,13,14,15,16,17)
InChIKeyINOQSYITPPQBTI-UHFFFAOYSA-N
MW240.29 g/mol
LogP2.75
Rot. Bonds1

About 2-phenyl-8H-pyrimido[4,5-d]pyrimidine-5-thione

2-phenyl-8H-pyrimido[4,5-d]pyrimidine-5-thione (PubChem CID 54594145) has the molecular formula C12H8N4S and a molecular weight of 240.29 g/mol. Its IUPAC name is 2-phenyl-8H-pyrimido[4,5-d]pyrimidine-5-thione.

Molecular Properties

Compound Name2-phenyl-8H-pyrimido[4,5-d]pyrimidine-5-thione
PubChem CID54594145
Molecular FormulaC12H8N4S
Molecular Weight240.29 g/mol
Exact Mass240.05
IUPAC Name2-phenyl-8H-pyrimido[4,5-d]pyrimidine-5-thione
SMILESS=c1nc[nH]c2nc(-c3ccccc3)ncc12
InChIInChI=1S/C12H8N4S/c17-12-9-6-13-10(8-4-2-1-3-5-8)16-11(9)14-7-15-12/h1-7H,(H,13,14,15,16,17)
InChIKeyINOQSYITPPQBTI-UHFFFAOYSA-N
XLogP2.75
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-phenyl-8H-pyrimido[4,5-d]pyrimidine-5-thione?
The IUPAC name of 2-phenyl-8H-pyrimido[4,5-d]pyrimidine-5-thione (CID 54594145) is 2-phenyl-8H-pyrimido[4,5-d]pyrimidine-5-thione.
What is the SMILES notation for 2-phenyl-8H-pyrimido[4,5-d]pyrimidine-5-thione?
The canonical SMILES for 2-phenyl-8H-pyrimido[4,5-d]pyrimidine-5-thione is S=c1nc[nH]c2nc(-c3ccccc3)ncc12.
What is the InChIKey of 2-phenyl-8H-pyrimido[4,5-d]pyrimidine-5-thione?
The InChIKey is INOQSYITPPQBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4S/c17-12-9-6-13-10(8-4-2-1-3-5-8)16-11(9)14-7-15-12/h1-7H,(H,13,14,15,16,17).
What are the key properties of 2-phenyl-8H-pyrimido[4,5-d]pyrimidine-5-thione?
2-phenyl-8H-pyrimido[4,5-d]pyrimidine-5-thione has a molecular weight of 240.29 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-8H-pyrimido[4,5-d]pyrimidine-5-thione is sourced from PubChem (CID 54594145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).