8-amino-2-sulfanylidene-1H-benzo[g]pteridin-4-one

C10H7N5OS — CID 5417965

IUPAC8-amino-2-sulfanylidene-1H-benzo[g]pteridin-4-one
SMILESNc1ccc2nc3c(=O)[nH]c(=S)[nH]c3nc2c1
InChIInChI=1S/C10H7N5OS/c11-4-1-2-5-6(3-4)13-8-7(12-5)9(16)15-10(17)14-8/h1-3H,11H2,(H2,13,14,15,16,17)
InChIKeyKHHHKNMMGYDLJU-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.11
Rot. Bonds

About 8-amino-2-sulfanylidene-1H-benzo[g]pteridin-4-one

8-amino-2-sulfanylidene-1H-benzo[g]pteridin-4-one (PubChem CID 5417965) has the molecular formula C10H7N5OS and a molecular weight of 245.27 g/mol. Its IUPAC name is 8-amino-2-sulfanylidene-1H-benzo[g]pteridin-4-one.

Molecular Properties

Compound Name8-amino-2-sulfanylidene-1H-benzo[g]pteridin-4-one
PubChem CID5417965
Molecular FormulaC10H7N5OS
Molecular Weight245.27 g/mol
Exact Mass245.04
IUPAC Name8-amino-2-sulfanylidene-1H-benzo[g]pteridin-4-one
SMILESNc1ccc2nc3c(=O)[nH]c(=S)[nH]c3nc2c1
InChIInChI=1S/C10H7N5OS/c11-4-1-2-5-6(3-4)13-8-7(12-5)9(16)15-10(17)14-8/h1-3H,11H2,(H2,13,14,15,16,17)
InChIKeyKHHHKNMMGYDLJU-UHFFFAOYSA-N
XLogP1.11
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-2-sulfanylidene-1H-benzo[g]pteridin-4-one?
The IUPAC name of 8-amino-2-sulfanylidene-1H-benzo[g]pteridin-4-one (CID 5417965) is 8-amino-2-sulfanylidene-1H-benzo[g]pteridin-4-one.
What is the SMILES notation for 8-amino-2-sulfanylidene-1H-benzo[g]pteridin-4-one?
The canonical SMILES for 8-amino-2-sulfanylidene-1H-benzo[g]pteridin-4-one is Nc1ccc2nc3c(=O)[nH]c(=S)[nH]c3nc2c1.
What is the InChIKey of 8-amino-2-sulfanylidene-1H-benzo[g]pteridin-4-one?
The InChIKey is KHHHKNMMGYDLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5OS/c11-4-1-2-5-6(3-4)13-8-7(12-5)9(16)15-10(17)14-8/h1-3H,11H2,(H2,13,14,15,16,17).
What are the key properties of 8-amino-2-sulfanylidene-1H-benzo[g]pteridin-4-one?
8-amino-2-sulfanylidene-1H-benzo[g]pteridin-4-one has a molecular weight of 245.27 g/mol, XLogP of 1.11, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2-sulfanylidene-1H-benzo[g]pteridin-4-one is sourced from PubChem (CID 5417965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).