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

C13H14N4S — CID 117101632

IUPAC4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
SMILESS=c1nc(NCc2ccccc2)c2c([nH]1)CNC2
InChIInChI=1S/C13H14N4S/c18-13-16-11-8-14-7-10(11)12(17-13)15-6-9-4-2-1-3-5-9/h1-5,14H,6-8H2,(H2,15,16,17,18)
InChIKeyAWFFUJIUYJTWKO-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.35
Rot. Bonds3

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

4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione (PubChem CID 117101632) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
PubChem CID117101632
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
SMILESS=c1nc(NCc2ccccc2)c2c([nH]1)CNC2
InChIInChI=1S/C13H14N4S/c18-13-16-11-8-14-7-10(11)12(17-13)15-6-9-4-2-1-3-5-9/h1-5,14H,6-8H2,(H2,15,16,17,18)
InChIKeyAWFFUJIUYJTWKO-UHFFFAOYSA-N
XLogP2.35
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
The IUPAC name of 4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione (CID 117101632) is 4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
The canonical SMILES for 4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione is S=c1nc(NCc2ccccc2)c2c([nH]1)CNC2.
What is the InChIKey of 4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
The InChIKey is AWFFUJIUYJTWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c18-13-16-11-8-14-7-10(11)12(17-13)15-6-9-4-2-1-3-5-9/h1-5,14H,6-8H2,(H2,15,16,17,18).
What are the key properties of 4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione has a molecular weight of 258.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione is sourced from PubChem (CID 117101632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).