7-benzyl-5,6-diphenyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-dithione

C25H19N3S2 — CID 46837203

IUPAC7-benzyl-5,6-diphenyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-dithione
SMILESS=c1[nH]c(=S)c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2[nH]1
InChIInChI=1S/C25H19N3S2/c29-24-21-20(18-12-6-2-7-13-18)22(19-14-8-3-9-15-19)28(23(21)26-25(30)27-24)16-17-10-4-1-5-11-17/h1-15H,16H2,(H2,26,27,29,30)
InChIKeyLGECBIWAGRAFTH-UHFFFAOYSA-N
MW425.58 g/mol
LogP7.14
Rot. Bonds4

About 7-benzyl-5,6-diphenyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-dithione

7-benzyl-5,6-diphenyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-dithione (PubChem CID 46837203) has the molecular formula C25H19N3S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 7-benzyl-5,6-diphenyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-dithione.

Molecular Properties

Compound Name7-benzyl-5,6-diphenyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-dithione
PubChem CID46837203
Molecular FormulaC25H19N3S2
Molecular Weight425.58 g/mol
Exact Mass425.10
IUPAC Name7-benzyl-5,6-diphenyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-dithione
SMILESS=c1[nH]c(=S)c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2[nH]1
InChIInChI=1S/C25H19N3S2/c29-24-21-20(18-12-6-2-7-13-18)22(19-14-8-3-9-15-19)28(23(21)26-25(30)27-24)16-17-10-4-1-5-11-17/h1-15H,16H2,(H2,26,27,29,30)
InChIKeyLGECBIWAGRAFTH-UHFFFAOYSA-N
XLogP7.14
TPSA36.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 57.14
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-benzyl-5,6-diphenyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-dithione?
The IUPAC name of 7-benzyl-5,6-diphenyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-dithione (CID 46837203) is 7-benzyl-5,6-diphenyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-dithione.
What is the SMILES notation for 7-benzyl-5,6-diphenyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-dithione?
The canonical SMILES for 7-benzyl-5,6-diphenyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-dithione is S=c1[nH]c(=S)c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2[nH]1.
What is the InChIKey of 7-benzyl-5,6-diphenyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-dithione?
The InChIKey is LGECBIWAGRAFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3S2/c29-24-21-20(18-12-6-2-7-13-18)22(19-14-8-3-9-15-19)28(23(21)26-25(30)27-24)16-17-10-4-1-5-11-17/h1-15H,16H2,(H2,26,27,29,30).
What are the key properties of 7-benzyl-5,6-diphenyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-dithione?
7-benzyl-5,6-diphenyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-dithione has a molecular weight of 425.58 g/mol, XLogP of 7.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-5,6-diphenyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-dithione is sourced from PubChem (CID 46837203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).