1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione

C6H5N3S — CID 5111292

IUPAC1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione
SMILESS=c1nc[nH]c2[nH]ccc12
InChIInChI=1S/C6H5N3S/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)
InChIKeyHTDPDLVWFWOIBZ-UHFFFAOYSA-N
MW151.19 g/mol
LogP1.62
Rot. Bonds

About 1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione

1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione (PubChem CID 5111292) has the molecular formula C6H5N3S and a molecular weight of 151.19 g/mol. Its IUPAC name is 1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione
PubChem CID5111292
Molecular FormulaC6H5N3S
Molecular Weight151.19 g/mol
Exact Mass151.02
IUPAC Name1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione
SMILESS=c1nc[nH]c2[nH]ccc12
InChIInChI=1S/C6H5N3S/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)
InChIKeyHTDPDLVWFWOIBZ-UHFFFAOYSA-N
XLogP1.62
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 51.62
H-Bond Donors ≤ 52
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 1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione?
The IUPAC name of 1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione (CID 5111292) is 1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione.
What is the SMILES notation for 1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione?
The canonical SMILES for 1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione is S=c1nc[nH]c2[nH]ccc12.
What is the InChIKey of 1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione?
The InChIKey is HTDPDLVWFWOIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3S/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10).
What are the key properties of 1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione?
1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione has a molecular weight of 151.19 g/mol, XLogP of 1.62, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione is sourced from PubChem (CID 5111292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).