5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione

C11H9BrN2S2 — CID 106480323

IUPAC5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione
SMILESS=c1nc(-c2cccs2)[nH]c(C2CC2)c1Br
InChIInChI=1S/C11H9BrN2S2/c12-8-9(6-3-4-6)13-10(14-11(8)15)7-2-1-5-16-7/h1-2,5-6H,3-4H2,(H,13,14,15)
InChIKeyVDBQSHPNFFKSER-UHFFFAOYSA-N
MW313.25 g/mol
LogP4.51
Rot. Bonds2

About 5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione

5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione (PubChem CID 106480323) has the molecular formula C11H9BrN2S2 and a molecular weight of 313.25 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione
PubChem CID106480323
Molecular FormulaC11H9BrN2S2
Molecular Weight313.25 g/mol
Exact Mass311.94
IUPAC Name5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione
SMILESS=c1nc(-c2cccs2)[nH]c(C2CC2)c1Br
InChIInChI=1S/C11H9BrN2S2/c12-8-9(6-3-4-6)13-10(14-11(8)15)7-2-1-5-16-7/h1-2,5-6H,3-4H2,(H,13,14,15)
InChIKeyVDBQSHPNFFKSER-UHFFFAOYSA-N
XLogP4.51
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 54.51
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 5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione (CID 106480323) is 5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione is S=c1nc(-c2cccs2)[nH]c(C2CC2)c1Br.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione?
The InChIKey is VDBQSHPNFFKSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2S2/c12-8-9(6-3-4-6)13-10(14-11(8)15)7-2-1-5-16-7/h1-2,5-6H,3-4H2,(H,13,14,15).
What are the key properties of 5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione has a molecular weight of 313.25 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).