5-bromopyrimidine-2-carbothialdehyde

C5H3BrN2S — CID 87359020

IUPAC5-bromopyrimidine-2-carbothialdehyde
SMILESS=Cc1ncc(Br)cn1
InChIInChI=1S/C5H3BrN2S/c6-4-1-7-5(3-9)8-2-4/h1-3H
InChIKeyVDSCGQXLYCEWFL-UHFFFAOYSA-N
MW203.06 g/mol
LogP1.59
Rot. Bonds1

About 5-bromopyrimidine-2-carbothialdehyde

5-bromopyrimidine-2-carbothialdehyde (PubChem CID 87359020) has the molecular formula C5H3BrN2S and a molecular weight of 203.06 g/mol. Its IUPAC name is 5-bromopyrimidine-2-carbothialdehyde.

Molecular Properties

Compound Name5-bromopyrimidine-2-carbothialdehyde
PubChem CID87359020
Molecular FormulaC5H3BrN2S
Molecular Weight203.06 g/mol
Exact Mass201.92
IUPAC Name5-bromopyrimidine-2-carbothialdehyde
SMILESS=Cc1ncc(Br)cn1
InChIInChI=1S/C5H3BrN2S/c6-4-1-7-5(3-9)8-2-4/h1-3H
InChIKeyVDSCGQXLYCEWFL-UHFFFAOYSA-N
XLogP1.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.06
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromopyrimidine-2-carbothialdehyde?
The IUPAC name of 5-bromopyrimidine-2-carbothialdehyde (CID 87359020) is 5-bromopyrimidine-2-carbothialdehyde.
What is the SMILES notation for 5-bromopyrimidine-2-carbothialdehyde?
The canonical SMILES for 5-bromopyrimidine-2-carbothialdehyde is S=Cc1ncc(Br)cn1.
What is the InChIKey of 5-bromopyrimidine-2-carbothialdehyde?
The InChIKey is VDSCGQXLYCEWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN2S/c6-4-1-7-5(3-9)8-2-4/h1-3H.
What are the key properties of 5-bromopyrimidine-2-carbothialdehyde?
5-bromopyrimidine-2-carbothialdehyde has a molecular weight of 203.06 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyrimidine-2-carbothialdehyde is sourced from PubChem (CID 87359020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).