3,4-dihydro-1H-pyrimido[4,5-d]pyrimidine-2-thione

C6H6N4S — CID 4311777

IUPAC3,4-dihydro-1H-pyrimido[4,5-d]pyrimidine-2-thione
SMILESS=C1NCc2cncnc2N1
InChIInChI=1S/C6H6N4S/c11-6-8-2-4-1-7-3-9-5(4)10-6/h1,3H,2H2,(H2,7,8,9,10,11)
InChIKeyVEKYYWWMAREORV-UHFFFAOYSA-N
MW166.21 g/mol
LogP0.28
Rot. Bonds

About 3,4-dihydro-1H-pyrimido[4,5-d]pyrimidine-2-thione

3,4-dihydro-1H-pyrimido[4,5-d]pyrimidine-2-thione (PubChem CID 4311777) has the molecular formula C6H6N4S and a molecular weight of 166.21 g/mol. Its IUPAC name is 3,4-dihydro-1H-pyrimido[4,5-d]pyrimidine-2-thione.

Molecular Properties

Compound Name3,4-dihydro-1H-pyrimido[4,5-d]pyrimidine-2-thione
PubChem CID4311777
Molecular FormulaC6H6N4S
Molecular Weight166.21 g/mol
Exact Mass166.03
IUPAC Name3,4-dihydro-1H-pyrimido[4,5-d]pyrimidine-2-thione
SMILESS=C1NCc2cncnc2N1
InChIInChI=1S/C6H6N4S/c11-6-8-2-4-1-7-3-9-5(4)10-6/h1,3H,2H2,(H2,7,8,9,10,11)
InChIKeyVEKYYWWMAREORV-UHFFFAOYSA-N
XLogP0.28
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3,4-dihydro-1H-pyrimido[4,5-d]pyrimidine-2-thione?
The IUPAC name of 3,4-dihydro-1H-pyrimido[4,5-d]pyrimidine-2-thione (CID 4311777) is 3,4-dihydro-1H-pyrimido[4,5-d]pyrimidine-2-thione.
What is the SMILES notation for 3,4-dihydro-1H-pyrimido[4,5-d]pyrimidine-2-thione?
The canonical SMILES for 3,4-dihydro-1H-pyrimido[4,5-d]pyrimidine-2-thione is S=C1NCc2cncnc2N1.
What is the InChIKey of 3,4-dihydro-1H-pyrimido[4,5-d]pyrimidine-2-thione?
The InChIKey is VEKYYWWMAREORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S/c11-6-8-2-4-1-7-3-9-5(4)10-6/h1,3H,2H2,(H2,7,8,9,10,11).
What are the key properties of 3,4-dihydro-1H-pyrimido[4,5-d]pyrimidine-2-thione?
3,4-dihydro-1H-pyrimido[4,5-d]pyrimidine-2-thione has a molecular weight of 166.21 g/mol, XLogP of 0.28, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-pyrimido[4,5-d]pyrimidine-2-thione is sourced from PubChem (CID 4311777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).