8H-pteridine-7-thione

C6H4N4S — CID 12932793

IUPAC8H-pteridine-7-thione
SMILESS=c1cnc2cncnc2[nH]1
InChIInChI=1S/C6H4N4S/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1-3H,(H,7,9,10,11)
InChIKeyNJPMKYVXPKVRHL-UHFFFAOYSA-N
MW164.19 g/mol
LogP1.08
Rot. Bonds

About 8H-pteridine-7-thione

8H-pteridine-7-thione (PubChem CID 12932793) has the molecular formula C6H4N4S and a molecular weight of 164.19 g/mol. Its IUPAC name is 8H-pteridine-7-thione.

Molecular Properties

Compound Name8H-pteridine-7-thione
PubChem CID12932793
Molecular FormulaC6H4N4S
Molecular Weight164.19 g/mol
Exact Mass164.02
IUPAC Name8H-pteridine-7-thione
SMILESS=c1cnc2cncnc2[nH]1
InChIInChI=1S/C6H4N4S/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1-3H,(H,7,9,10,11)
InChIKeyNJPMKYVXPKVRHL-UHFFFAOYSA-N
XLogP1.08
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.19
LogP ≤ 51.08
H-Bond Donors ≤ 51
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 8H-pteridine-7-thione?
The IUPAC name of 8H-pteridine-7-thione (CID 12932793) is 8H-pteridine-7-thione.
What is the SMILES notation for 8H-pteridine-7-thione?
The canonical SMILES for 8H-pteridine-7-thione is S=c1cnc2cncnc2[nH]1.
What is the InChIKey of 8H-pteridine-7-thione?
The InChIKey is NJPMKYVXPKVRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4S/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1-3H,(H,7,9,10,11).
What are the key properties of 8H-pteridine-7-thione?
8H-pteridine-7-thione has a molecular weight of 164.19 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8H-pteridine-7-thione is sourced from PubChem (CID 12932793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).