2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-4-one

C6H8N4OS — CID 57469794

IUPAC2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CNCN2
InChIInChI=1S/C6H8N4OS/c11-5-3-1-7-2-8-4(3)9-6(12)10-5/h7H,1-2H2,(H3,8,9,10,11,12)
InChIKeyGKNFYSNESMFDHD-UHFFFAOYSA-N
MW184.22 g/mol
LogP-0.09
Rot. Bonds

About 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-4-one

2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 57469794) has the molecular formula C6H8N4OS and a molecular weight of 184.22 g/mol. Its IUPAC name is 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID57469794
Molecular FormulaC6H8N4OS
Molecular Weight184.22 g/mol
Exact Mass184.04
IUPAC Name2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CNCN2
InChIInChI=1S/C6H8N4OS/c11-5-3-1-7-2-8-4(3)9-6(12)10-5/h7H,1-2H2,(H3,8,9,10,11,12)
InChIKeyGKNFYSNESMFDHD-UHFFFAOYSA-N
XLogP-0.09
TPSA72.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
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 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-4-one (CID 57469794) is 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CNCN2.
What is the InChIKey of 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is GKNFYSNESMFDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4OS/c11-5-3-1-7-2-8-4(3)9-6(12)10-5/h7H,1-2H2,(H3,8,9,10,11,12).
What are the key properties of 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-4-one?
2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 184.22 g/mol, XLogP of -0.09, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 57469794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).