6,7-diphenyl-4-sulfanylidene-1H-pteridin-2-one

C18H12N4OS — CID 15563348

IUPAC6,7-diphenyl-4-sulfanylidene-1H-pteridin-2-one
SMILESO=c1[nH]c(=S)c2nc(-c3ccccc3)c(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C18H12N4OS/c23-18-21-16-15(17(24)22-18)19-13(11-7-3-1-4-8-11)14(20-16)12-9-5-2-6-10-12/h1-10H,(H2,20,21,22,23,24)
InChIKeyRMGWWOOXGINDHM-UHFFFAOYSA-N
MW332.39 g/mol
LogP3.71
Rot. Bonds2

About 6,7-diphenyl-4-sulfanylidene-1H-pteridin-2-one

6,7-diphenyl-4-sulfanylidene-1H-pteridin-2-one (PubChem CID 15563348) has the molecular formula C18H12N4OS and a molecular weight of 332.39 g/mol. Its IUPAC name is 6,7-diphenyl-4-sulfanylidene-1H-pteridin-2-one.

Molecular Properties

Compound Name6,7-diphenyl-4-sulfanylidene-1H-pteridin-2-one
PubChem CID15563348
Molecular FormulaC18H12N4OS
Molecular Weight332.39 g/mol
Exact Mass332.07
IUPAC Name6,7-diphenyl-4-sulfanylidene-1H-pteridin-2-one
SMILESO=c1[nH]c(=S)c2nc(-c3ccccc3)c(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C18H12N4OS/c23-18-21-16-15(17(24)22-18)19-13(11-7-3-1-4-8-11)14(20-16)12-9-5-2-6-10-12/h1-10H,(H2,20,21,22,23,24)
InChIKeyRMGWWOOXGINDHM-UHFFFAOYSA-N
XLogP3.71
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
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 6,7-diphenyl-4-sulfanylidene-1H-pteridin-2-one?
The IUPAC name of 6,7-diphenyl-4-sulfanylidene-1H-pteridin-2-one (CID 15563348) is 6,7-diphenyl-4-sulfanylidene-1H-pteridin-2-one.
What is the SMILES notation for 6,7-diphenyl-4-sulfanylidene-1H-pteridin-2-one?
The canonical SMILES for 6,7-diphenyl-4-sulfanylidene-1H-pteridin-2-one is O=c1[nH]c(=S)c2nc(-c3ccccc3)c(-c3ccccc3)nc2[nH]1.
What is the InChIKey of 6,7-diphenyl-4-sulfanylidene-1H-pteridin-2-one?
The InChIKey is RMGWWOOXGINDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4OS/c23-18-21-16-15(17(24)22-18)19-13(11-7-3-1-4-8-11)14(20-16)12-9-5-2-6-10-12/h1-10H,(H2,20,21,22,23,24).
What are the key properties of 6,7-diphenyl-4-sulfanylidene-1H-pteridin-2-one?
6,7-diphenyl-4-sulfanylidene-1H-pteridin-2-one has a molecular weight of 332.39 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diphenyl-4-sulfanylidene-1H-pteridin-2-one is sourced from PubChem (CID 15563348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).