1H-pteridine-2-thione

C6H4N4S — CID 14712407

IUPAC1H-pteridine-2-thione
SMILESS=c1ncc2nccnc2[nH]1
InChIInChI=1S/C6H4N4S/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)
InChIKeyDAAQPMSPBHQGQA-UHFFFAOYSA-N
MW164.19 g/mol
LogP1.08
Rot. Bonds

About 1H-pteridine-2-thione

1H-pteridine-2-thione (PubChem CID 14712407) has the molecular formula C6H4N4S and a molecular weight of 164.19 g/mol. Its IUPAC name is 1H-pteridine-2-thione.

Molecular Properties

Compound Name1H-pteridine-2-thione
PubChem CID14712407
Molecular FormulaC6H4N4S
Molecular Weight164.19 g/mol
Exact Mass164.02
IUPAC Name1H-pteridine-2-thione
SMILESS=c1ncc2nccnc2[nH]1
InChIInChI=1S/C6H4N4S/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)
InChIKeyDAAQPMSPBHQGQA-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 1H-pteridine-2-thione?
The IUPAC name of 1H-pteridine-2-thione (CID 14712407) is 1H-pteridine-2-thione.
What is the SMILES notation for 1H-pteridine-2-thione?
The canonical SMILES for 1H-pteridine-2-thione is S=c1ncc2nccnc2[nH]1.
What is the InChIKey of 1H-pteridine-2-thione?
The InChIKey is DAAQPMSPBHQGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4S/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11).
What are the key properties of 1H-pteridine-2-thione?
1H-pteridine-2-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 1H-pteridine-2-thione is sourced from PubChem (CID 14712407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).