6-(4-bromophenyl)-1H-thieno[3,2-d]pyrimidine-4-thione

C12H7BrN2S2 — CID 4962668

IUPAC6-(4-bromophenyl)-1H-thieno[3,2-d]pyrimidine-4-thione
SMILESS=c1nc[nH]c2cc(-c3ccc(Br)cc3)sc12
InChIInChI=1S/C12H7BrN2S2/c13-8-3-1-7(2-4-8)10-5-9-11(17-10)12(16)15-6-14-9/h1-6H,(H,14,15,16)
InChIKeyZKENECVKDONKSE-UHFFFAOYSA-N
MW323.24 g/mol
LogP4.78
Rot. Bonds1

About 6-(4-bromophenyl)-1H-thieno[3,2-d]pyrimidine-4-thione

6-(4-bromophenyl)-1H-thieno[3,2-d]pyrimidine-4-thione (PubChem CID 4962668) has the molecular formula C12H7BrN2S2 and a molecular weight of 323.24 g/mol. Its IUPAC name is 6-(4-bromophenyl)-1H-thieno[3,2-d]pyrimidine-4-thione.

Molecular Properties

Compound Name6-(4-bromophenyl)-1H-thieno[3,2-d]pyrimidine-4-thione
PubChem CID4962668
Molecular FormulaC12H7BrN2S2
Molecular Weight323.24 g/mol
Exact Mass321.92
IUPAC Name6-(4-bromophenyl)-1H-thieno[3,2-d]pyrimidine-4-thione
SMILESS=c1nc[nH]c2cc(-c3ccc(Br)cc3)sc12
InChIInChI=1S/C12H7BrN2S2/c13-8-3-1-7(2-4-8)10-5-9-11(17-10)12(16)15-6-14-9/h1-6H,(H,14,15,16)
InChIKeyZKENECVKDONKSE-UHFFFAOYSA-N
XLogP4.78
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 54.78
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-(4-bromophenyl)-1H-thieno[3,2-d]pyrimidine-4-thione?
The IUPAC name of 6-(4-bromophenyl)-1H-thieno[3,2-d]pyrimidine-4-thione (CID 4962668) is 6-(4-bromophenyl)-1H-thieno[3,2-d]pyrimidine-4-thione.
What is the SMILES notation for 6-(4-bromophenyl)-1H-thieno[3,2-d]pyrimidine-4-thione?
The canonical SMILES for 6-(4-bromophenyl)-1H-thieno[3,2-d]pyrimidine-4-thione is S=c1nc[nH]c2cc(-c3ccc(Br)cc3)sc12.
What is the InChIKey of 6-(4-bromophenyl)-1H-thieno[3,2-d]pyrimidine-4-thione?
The InChIKey is ZKENECVKDONKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2S2/c13-8-3-1-7(2-4-8)10-5-9-11(17-10)12(16)15-6-14-9/h1-6H,(H,14,15,16).
What are the key properties of 6-(4-bromophenyl)-1H-thieno[3,2-d]pyrimidine-4-thione?
6-(4-bromophenyl)-1H-thieno[3,2-d]pyrimidine-4-thione has a molecular weight of 323.24 g/mol, XLogP of 4.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-1H-thieno[3,2-d]pyrimidine-4-thione is sourced from PubChem (CID 4962668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).