6,7-bis(3-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one

C18H10F2N4OS — CID 155705929

IUPAC6,7-bis(3-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nc(-c3cccc(F)c3)c(-c3cccc(F)c3)nc12
InChIInChI=1S/C18H10F2N4OS/c19-11-5-1-3-9(7-11)13-14(10-4-2-6-12(20)8-10)22-16-15(21-13)17(25)24-18(26)23-16/h1-8H,(H2,22,23,24,25,26)
InChIKeyKVCMNIOQSKQOQO-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.99
Rot. Bonds2

About 6,7-bis(3-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one

6,7-bis(3-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one (PubChem CID 155705929) has the molecular formula C18H10F2N4OS and a molecular weight of 368.37 g/mol. Its IUPAC name is 6,7-bis(3-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one.

Molecular Properties

Compound Name6,7-bis(3-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one
PubChem CID155705929
Molecular FormulaC18H10F2N4OS
Molecular Weight368.37 g/mol
Exact Mass368.05
IUPAC Name6,7-bis(3-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nc(-c3cccc(F)c3)c(-c3cccc(F)c3)nc12
InChIInChI=1S/C18H10F2N4OS/c19-11-5-1-3-9(7-11)13-14(10-4-2-6-12(20)8-10)22-16-15(21-13)17(25)24-18(26)23-16/h1-8H,(H2,22,23,24,25,26)
InChIKeyKVCMNIOQSKQOQO-UHFFFAOYSA-N
XLogP3.99
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.99
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(3-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one?
The IUPAC name of 6,7-bis(3-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one (CID 155705929) is 6,7-bis(3-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one.
What is the SMILES notation for 6,7-bis(3-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one?
The canonical SMILES for 6,7-bis(3-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one is O=c1[nH]c(=S)[nH]c2nc(-c3cccc(F)c3)c(-c3cccc(F)c3)nc12.
What is the InChIKey of 6,7-bis(3-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one?
The InChIKey is KVCMNIOQSKQOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F2N4OS/c19-11-5-1-3-9(7-11)13-14(10-4-2-6-12(20)8-10)22-16-15(21-13)17(25)24-18(26)23-16/h1-8H,(H2,22,23,24,25,26).
What are the key properties of 6,7-bis(3-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one?
6,7-bis(3-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one has a molecular weight of 368.37 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(3-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one is sourced from PubChem (CID 155705929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).