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

C12H9N3S — CID 58931205

IUPAC6-phenyl-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione
SMILESS=c1nc[nH]c2[nH]c(-c3ccccc3)cc12
InChIInChI=1S/C12H9N3S/c16-12-9-6-10(8-4-2-1-3-5-8)15-11(9)13-7-14-12/h1-7H,(H2,13,14,15,16)
InChIKeyFEEMNIADTMCUOC-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.29
Rot. Bonds1

About 6-phenyl-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione

6-phenyl-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione (PubChem CID 58931205) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 6-phenyl-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name6-phenyl-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione
PubChem CID58931205
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name6-phenyl-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione
SMILESS=c1nc[nH]c2[nH]c(-c3ccccc3)cc12
InChIInChI=1S/C12H9N3S/c16-12-9-6-10(8-4-2-1-3-5-8)15-11(9)13-7-14-12/h1-7H,(H2,13,14,15,16)
InChIKeyFEEMNIADTMCUOC-UHFFFAOYSA-N
XLogP3.29
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-phenyl-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-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 6-phenyl-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione?
The IUPAC name of 6-phenyl-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione (CID 58931205) is 6-phenyl-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione.
What is the SMILES notation for 6-phenyl-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione?
The canonical SMILES for 6-phenyl-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione is S=c1nc[nH]c2[nH]c(-c3ccccc3)cc12.
What is the InChIKey of 6-phenyl-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione?
The InChIKey is FEEMNIADTMCUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c16-12-9-6-10(8-4-2-1-3-5-8)15-11(9)13-7-14-12/h1-7H,(H2,13,14,15,16).
What are the key properties of 6-phenyl-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione?
6-phenyl-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione has a molecular weight of 227.29 g/mol, XLogP of 3.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-1,7-dihydropyrrolo[2,3-d]pyrimidine-4-thione is sourced from PubChem (CID 58931205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).