2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C6H5N3OS — CID 4091939

IUPAC2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2[nH]ccc12
InChIInChI=1S/C6H5N3OS/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)
InChIKeyQCZHCRBHXAFBDJ-UHFFFAOYSA-N
MW167.19 g/mol
LogP0.91
Rot. Bonds

About 2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 4091939) has the molecular formula C6H5N3OS and a molecular weight of 167.19 g/mol. Its IUPAC name is 2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID4091939
Molecular FormulaC6H5N3OS
Molecular Weight167.19 g/mol
Exact Mass167.02
IUPAC Name2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2[nH]ccc12
InChIInChI=1S/C6H5N3OS/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)
InChIKeyQCZHCRBHXAFBDJ-UHFFFAOYSA-N
XLogP0.91
TPSA64.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 4091939) is 2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2[nH]ccc12.
What is the InChIKey of 2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is QCZHCRBHXAFBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3OS/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11).
What are the key properties of 2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 167.19 g/mol, XLogP of 0.91, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4091939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).