6,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pteridin-4-one

C20H16N4OS — CID 86574799

IUPAC6,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pteridin-4-one
SMILESCc1ccc(-c2nc3[nH]c(=S)[nH]c(=O)c3nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H16N4OS/c1-11-3-7-13(8-4-11)15-16(14-9-5-12(2)6-10-14)22-18-17(21-15)19(25)24-20(26)23-18/h3-10H,1-2H3,(H2,22,23,24,25,26)
InChIKeyHBJUKOYWXMGRTF-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.33
Rot. Bonds2

About 6,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pteridin-4-one

6,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pteridin-4-one (PubChem CID 86574799) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is 6,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pteridin-4-one.

Molecular Properties

Compound Name6,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pteridin-4-one
PubChem CID86574799
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name6,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pteridin-4-one
SMILESCc1ccc(-c2nc3[nH]c(=S)[nH]c(=O)c3nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H16N4OS/c1-11-3-7-13(8-4-11)15-16(14-9-5-12(2)6-10-14)22-18-17(21-15)19(25)24-20(26)23-18/h3-10H,1-2H3,(H2,22,23,24,25,26)
InChIKeyHBJUKOYWXMGRTF-UHFFFAOYSA-N
XLogP4.33
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.33
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-bis(4-methylphenyl)-2-sulfanylidene-1H-pteridin-4-one?
The IUPAC name of 6,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pteridin-4-one (CID 86574799) is 6,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pteridin-4-one.
What is the SMILES notation for 6,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pteridin-4-one?
The canonical SMILES for 6,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pteridin-4-one is Cc1ccc(-c2nc3[nH]c(=S)[nH]c(=O)c3nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 6,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pteridin-4-one?
The InChIKey is HBJUKOYWXMGRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS/c1-11-3-7-13(8-4-11)15-16(14-9-5-12(2)6-10-14)22-18-17(21-15)19(25)24-20(26)23-18/h3-10H,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 6,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pteridin-4-one?
6,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pteridin-4-one has a molecular weight of 360.44 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pteridin-4-one is sourced from PubChem (CID 86574799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).