4-(2-aminoethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione

C8H12N4S — CID 83871392

IUPAC4-(2-aminoethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
SMILESNCCc1nc(=S)[nH]c2c1CNC2
InChIInChI=1S/C8H12N4S/c9-2-1-6-5-3-10-4-7(5)12-8(13)11-6/h10H,1-4,9H2,(H,11,12,13)
InChIKeyNAXLJUYKCIOFCW-UHFFFAOYSA-N
MW196.28 g/mol
LogP0.24
Rot. Bonds2

About 4-(2-aminoethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione

4-(2-aminoethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione (PubChem CID 83871392) has the molecular formula C8H12N4S and a molecular weight of 196.28 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(2-aminoethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
PubChem CID83871392
Molecular FormulaC8H12N4S
Molecular Weight196.28 g/mol
Exact Mass196.08
IUPAC Name4-(2-aminoethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
SMILESNCCc1nc(=S)[nH]c2c1CNC2
InChIInChI=1S/C8H12N4S/c9-2-1-6-5-3-10-4-7(5)12-8(13)11-6/h10H,1-4,9H2,(H,11,12,13)
InChIKeyNAXLJUYKCIOFCW-UHFFFAOYSA-N
XLogP0.24
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 50.24
H-Bond Donors ≤ 53
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 4-(2-aminoethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
The IUPAC name of 4-(2-aminoethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione (CID 83871392) is 4-(2-aminoethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(2-aminoethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
The canonical SMILES for 4-(2-aminoethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione is NCCc1nc(=S)[nH]c2c1CNC2.
What is the InChIKey of 4-(2-aminoethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
The InChIKey is NAXLJUYKCIOFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S/c9-2-1-6-5-3-10-4-7(5)12-8(13)11-6/h10H,1-4,9H2,(H,11,12,13).
What are the key properties of 4-(2-aminoethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
4-(2-aminoethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione has a molecular weight of 196.28 g/mol, XLogP of 0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione is sourced from PubChem (CID 83871392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).