7-methyl-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-4-thione

C7H9N3S — CID 3003835

IUPAC7-methyl-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-4-thione
SMILESCC1NCc2c1[nH]cnc2=S
InChIInChI=1S/C7H9N3S/c1-4-6-5(2-8-4)7(11)10-3-9-6/h3-4,8H,2H2,1H3,(H,9,10,11)
InChIKeyLCKSTGZYVZCLND-UHFFFAOYSA-N
MW167.24 g/mol
LogP1.30
Rot. Bonds

About 7-methyl-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-4-thione

7-methyl-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-4-thione (PubChem CID 3003835) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is 7-methyl-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name7-methyl-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-4-thione
PubChem CID3003835
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name7-methyl-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-4-thione
SMILESCC1NCc2c1[nH]cnc2=S
InChIInChI=1S/C7H9N3S/c1-4-6-5(2-8-4)7(11)10-3-9-6/h3-4,8H,2H2,1H3,(H,9,10,11)
InChIKeyLCKSTGZYVZCLND-UHFFFAOYSA-N
XLogP1.30
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 51.30
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 7-methyl-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-4-thione?
The IUPAC name of 7-methyl-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-4-thione (CID 3003835) is 7-methyl-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 7-methyl-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 7-methyl-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-4-thione is CC1NCc2c1[nH]cnc2=S.
What is the InChIKey of 7-methyl-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-4-thione?
The InChIKey is LCKSTGZYVZCLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-4-6-5(2-8-4)7(11)10-3-9-6/h3-4,8H,2H2,1H3,(H,9,10,11).
What are the key properties of 7-methyl-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-4-thione?
7-methyl-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-4-thione has a molecular weight of 167.24 g/mol, XLogP of 1.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 3003835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).