6-(1-benzothiophen-7-yl)-1H-pyrimidine-4-thione

C12H8N2S2 — CID 106519844

IUPAC6-(1-benzothiophen-7-yl)-1H-pyrimidine-4-thione
SMILESS=c1cc(-c2cccc3ccsc23)[nH]cn1
InChIInChI=1S/C12H8N2S2/c15-11-6-10(13-7-14-11)9-3-1-2-8-4-5-16-12(8)9/h1-7H,(H,13,14,15)
InChIKeyNCJPUOWDLTXWRI-UHFFFAOYSA-N
MW244.34 g/mol
LogP4.02
Rot. Bonds1

About 6-(1-benzothiophen-7-yl)-1H-pyrimidine-4-thione

6-(1-benzothiophen-7-yl)-1H-pyrimidine-4-thione (PubChem CID 106519844) has the molecular formula C12H8N2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 6-(1-benzothiophen-7-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(1-benzothiophen-7-yl)-1H-pyrimidine-4-thione
PubChem CID106519844
Molecular FormulaC12H8N2S2
Molecular Weight244.34 g/mol
Exact Mass244.01
IUPAC Name6-(1-benzothiophen-7-yl)-1H-pyrimidine-4-thione
SMILESS=c1cc(-c2cccc3ccsc23)[nH]cn1
InChIInChI=1S/C12H8N2S2/c15-11-6-10(13-7-14-11)9-3-1-2-8-4-5-16-12(8)9/h1-7H,(H,13,14,15)
InChIKeyNCJPUOWDLTXWRI-UHFFFAOYSA-N
XLogP4.02
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 54.02
H-Bond Donors ≤ 51
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 6-(1-benzothiophen-7-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(1-benzothiophen-7-yl)-1H-pyrimidine-4-thione (CID 106519844) is 6-(1-benzothiophen-7-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(1-benzothiophen-7-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(1-benzothiophen-7-yl)-1H-pyrimidine-4-thione is S=c1cc(-c2cccc3ccsc23)[nH]cn1.
What is the InChIKey of 6-(1-benzothiophen-7-yl)-1H-pyrimidine-4-thione?
The InChIKey is NCJPUOWDLTXWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2S2/c15-11-6-10(13-7-14-11)9-3-1-2-8-4-5-16-12(8)9/h1-7H,(H,13,14,15).
What are the key properties of 6-(1-benzothiophen-7-yl)-1H-pyrimidine-4-thione?
6-(1-benzothiophen-7-yl)-1H-pyrimidine-4-thione has a molecular weight of 244.34 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-7-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106519844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).