7-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione

C13H11N3S — CID 95915720

IUPAC7-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione
SMILESCc1ccc(-c2c[nH]c3c(=S)nc[nH]c23)cc1
InChIInChI=1S/C13H11N3S/c1-8-2-4-9(5-3-8)10-6-14-12-11(10)15-7-16-13(12)17/h2-7,14H,1H3,(H,15,16,17)
InChIKeyVOTLWBCTJUTQRO-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.60
Rot. Bonds1

About 7-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione

7-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione (PubChem CID 95915720) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 7-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione.

Molecular Properties

Compound Name7-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione
PubChem CID95915720
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name7-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione
SMILESCc1ccc(-c2c[nH]c3c(=S)nc[nH]c23)cc1
InChIInChI=1S/C13H11N3S/c1-8-2-4-9(5-3-8)10-6-14-12-11(10)15-7-16-13(12)17/h2-7,14H,1H3,(H,15,16,17)
InChIKeyVOTLWBCTJUTQRO-UHFFFAOYSA-N
XLogP3.60
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione?
The IUPAC name of 7-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione (CID 95915720) is 7-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione.
What is the SMILES notation for 7-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione?
The canonical SMILES for 7-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione is Cc1ccc(-c2c[nH]c3c(=S)nc[nH]c23)cc1.
What is the InChIKey of 7-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione?
The InChIKey is VOTLWBCTJUTQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c1-8-2-4-9(5-3-8)10-6-14-12-11(10)15-7-16-13(12)17/h2-7,14H,1H3,(H,15,16,17).
What are the key properties of 7-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione?
7-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione has a molecular weight of 241.32 g/mol, XLogP of 3.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione is sourced from PubChem (CID 95915720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).