6-benzyl-2-sulfanylidene-1H-pteridin-4-one

C13H10N4OS — CID 163721374

IUPAC6-benzyl-2-sulfanylidene-1H-pteridin-4-one
SMILESO=c1[nH]c(=S)[nH]c2ncc(Cc3ccccc3)nc12
InChIInChI=1S/C13H10N4OS/c18-12-10-11(16-13(19)17-12)14-7-9(15-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,16,17,18,19)
InChIKeyKRXBQDKJNOXSCV-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.97
Rot. Bonds2

About 6-benzyl-2-sulfanylidene-1H-pteridin-4-one

6-benzyl-2-sulfanylidene-1H-pteridin-4-one (PubChem CID 163721374) has the molecular formula C13H10N4OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 6-benzyl-2-sulfanylidene-1H-pteridin-4-one.

Molecular Properties

Compound Name6-benzyl-2-sulfanylidene-1H-pteridin-4-one
PubChem CID163721374
Molecular FormulaC13H10N4OS
Molecular Weight270.32 g/mol
Exact Mass270.06
IUPAC Name6-benzyl-2-sulfanylidene-1H-pteridin-4-one
SMILESO=c1[nH]c(=S)[nH]c2ncc(Cc3ccccc3)nc12
InChIInChI=1S/C13H10N4OS/c18-12-10-11(16-13(19)17-12)14-7-9(15-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,16,17,18,19)
InChIKeyKRXBQDKJNOXSCV-UHFFFAOYSA-N
XLogP1.97
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-7-benzyl-3H-pteridin-4-one
CID 135822639
2-amino-6-(2-phenylethyl)-3H-pteridin-4-one
CID 135840208
11-sulfanylidene-10H-phenanthro[9,10-g]pteridin-13-one
CID 12681686
methyl 2-benzyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
CID 141364909
6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one
CID 139016580
6-benzyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 12028355
2-benzyl-7-methyl-4H-pyrido[2,3-b]pyrazin-3-one
CID 132584777
4-oxo-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
CID 50877113
9-phenyl-2-sulfanylidene-3H-purin-6-one
CID 172838575
7,8-dimethyl-2-sulfanylidene-1H-benzo[g]pteridin-4-one
CID 15138714
4-benzyl-1,3-diazepin-2-one
CID 19421704
6,7-bis(3-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one
CID 155705929

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-sulfanylidene-1H-pteridin-4-one?
The IUPAC name of 6-benzyl-2-sulfanylidene-1H-pteridin-4-one (CID 163721374) is 6-benzyl-2-sulfanylidene-1H-pteridin-4-one.
What is the SMILES notation for 6-benzyl-2-sulfanylidene-1H-pteridin-4-one?
The canonical SMILES for 6-benzyl-2-sulfanylidene-1H-pteridin-4-one is O=c1[nH]c(=S)[nH]c2ncc(Cc3ccccc3)nc12.
What is the InChIKey of 6-benzyl-2-sulfanylidene-1H-pteridin-4-one?
The InChIKey is KRXBQDKJNOXSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4OS/c18-12-10-11(16-13(19)17-12)14-7-9(15-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,16,17,18,19).
What are the key properties of 6-benzyl-2-sulfanylidene-1H-pteridin-4-one?
6-benzyl-2-sulfanylidene-1H-pteridin-4-one has a molecular weight of 270.32 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-sulfanylidene-1H-pteridin-4-one is sourced from PubChem (CID 163721374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).