7-phenyl-2-sulfanylidene-1H-pteridin-4-one

C12H8N4OS — CID 5377438

IUPAC7-phenyl-2-sulfanylidene-1H-pteridin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)cnc12
InChIInChI=1S/C12H8N4OS/c17-11-9-10(15-12(18)16-11)14-8(6-13-9)7-4-2-1-3-5-7/h1-6H,(H2,14,15,16,17,18)
InChIKeyUOCIWPKYGYRADP-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.04
Rot. Bonds1

About 7-phenyl-2-sulfanylidene-1H-pteridin-4-one

7-phenyl-2-sulfanylidene-1H-pteridin-4-one (PubChem CID 5377438) has the molecular formula C12H8N4OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 7-phenyl-2-sulfanylidene-1H-pteridin-4-one.

Molecular Properties

Compound Name7-phenyl-2-sulfanylidene-1H-pteridin-4-one
PubChem CID5377438
Molecular FormulaC12H8N4OS
Molecular Weight256.29 g/mol
Exact Mass256.04
IUPAC Name7-phenyl-2-sulfanylidene-1H-pteridin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)cnc12
InChIInChI=1S/C12H8N4OS/c17-11-9-10(15-12(18)16-11)14-8(6-13-9)7-4-2-1-3-5-7/h1-6H,(H2,14,15,16,17,18)
InChIKeyUOCIWPKYGYRADP-UHFFFAOYSA-N
XLogP2.04
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.04
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 7-phenyl-2-sulfanylidene-1H-pteridin-4-one?
The IUPAC name of 7-phenyl-2-sulfanylidene-1H-pteridin-4-one (CID 5377438) is 7-phenyl-2-sulfanylidene-1H-pteridin-4-one.
What is the SMILES notation for 7-phenyl-2-sulfanylidene-1H-pteridin-4-one?
The canonical SMILES for 7-phenyl-2-sulfanylidene-1H-pteridin-4-one is O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)cnc12.
What is the InChIKey of 7-phenyl-2-sulfanylidene-1H-pteridin-4-one?
The InChIKey is UOCIWPKYGYRADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4OS/c17-11-9-10(15-12(18)16-11)14-8(6-13-9)7-4-2-1-3-5-7/h1-6H,(H2,14,15,16,17,18).
What are the key properties of 7-phenyl-2-sulfanylidene-1H-pteridin-4-one?
7-phenyl-2-sulfanylidene-1H-pteridin-4-one has a molecular weight of 256.29 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-2-sulfanylidene-1H-pteridin-4-one is sourced from PubChem (CID 5377438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).