3,4-diamino-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione

C18H15N5S — CID 90670236

IUPAC3,4-diamino-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione
SMILESNc1c2cc(-c3ccccc3)n(-c3ccccc3)c2nc(=S)n1N
InChIInChI=1S/C18H15N5S/c19-16-14-11-15(12-7-3-1-4-8-12)22(13-9-5-2-6-10-13)17(14)21-18(24)23(16)20/h1-11H,19-20H2
InChIKeyIRLOAFNXPRKWNS-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.52
Rot. Bonds2

About 3,4-diamino-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione

3,4-diamino-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 90670236) has the molecular formula C18H15N5S and a molecular weight of 333.42 g/mol. Its IUPAC name is 3,4-diamino-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name3,4-diamino-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID90670236
Molecular FormulaC18H15N5S
Molecular Weight333.42 g/mol
Exact Mass333.10
IUPAC Name3,4-diamino-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione
SMILESNc1c2cc(-c3ccccc3)n(-c3ccccc3)c2nc(=S)n1N
InChIInChI=1S/C18H15N5S/c19-16-14-11-15(12-7-3-1-4-8-12)22(13-9-5-2-6-10-13)17(14)21-18(24)23(16)20/h1-11H,19-20H2
InChIKeyIRLOAFNXPRKWNS-UHFFFAOYSA-N
XLogP3.52
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667526
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 801534
4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 2055391
5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 670483
1,2-Dihydro-1,5-diphenyl-3H-1,2,4-triazole-3-thione
CID 2802516
2,5-diphenyl-1,2-dihydro-3H-1,2,4-triazole-3-thione
CID 661300
diphenyl-4H-1,2,4-triazole-3-thiol
CID 677540
4-Phenyl-5-p-tolyl-4H-[1,2,4]triazole-3-thiol
CID 803041
2,3-Diphenyl-1,2,4-thiadiazol-5-imine
CID 682721
[(E)-phenyl(phenylimino)methyl]thiourea
CID 2770119
1-Phenyl-3-[(phenyl)(phenylimino)methyl]thiourea
CID 5723565
5-(2-aminophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 12351755

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 3,4-diamino-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione (CID 90670236) is 3,4-diamino-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 3,4-diamino-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 3,4-diamino-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione is Nc1c2cc(-c3ccccc3)n(-c3ccccc3)c2nc(=S)n1N.
What is the InChIKey of 3,4-diamino-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is IRLOAFNXPRKWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5S/c19-16-14-11-15(12-7-3-1-4-8-12)22(13-9-5-2-6-10-13)17(14)21-18(24)23(16)20/h1-11H,19-20H2.
What are the key properties of 3,4-diamino-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione?
3,4-diamino-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 333.42 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 90670236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).