1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

C8H8N4O2S — CID 71778711

IUPAC1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(=S)nc[nH]c2n(C)c1=O
InChIInChI=1S/C8H8N4O2S/c1-11-5-4(6(15)10-3-9-5)7(13)12(2)8(11)14/h3H,1-2H3,(H,9,10,15)
InChIKeyMVSLEZIBPGPYSO-UHFFFAOYSA-N
MW224.25 g/mol
LogP-0.31
Rot. Bonds

About 1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 71778711) has the molecular formula C8H8N4O2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID71778711
Molecular FormulaC8H8N4O2S
Molecular Weight224.25 g/mol
Exact Mass224.04
IUPAC Name1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(=S)nc[nH]c2n(C)c1=O
InChIInChI=1S/C8H8N4O2S/c1-11-5-4(6(15)10-3-9-5)7(13)12(2)8(11)14/h3H,1-2H3,(H,9,10,15)
InChIKeyMVSLEZIBPGPYSO-UHFFFAOYSA-N
XLogP-0.31
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 71778711) is 1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(=S)nc[nH]c2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is MVSLEZIBPGPYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S/c1-11-5-4(6(15)10-3-9-5)7(13)12(2)8(11)14/h3H,1-2H3,(H,9,10,15).
What are the key properties of 1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 224.25 g/mol, XLogP of -0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 71778711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).