5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione

C7H7BrN2S — CID 106480364

IUPAC5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1nc[nH]c(C2CC2)c1Br
InChIInChI=1S/C7H7BrN2S/c8-5-6(4-1-2-4)9-3-10-7(5)11/h3-4H,1-2H2,(H,9,10,11)
InChIKeyIWMBJNRMKSZXQE-UHFFFAOYSA-N
MW231.12 g/mol
LogP2.78
Rot. Bonds1

About 5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione

5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione (PubChem CID 106480364) has the molecular formula C7H7BrN2S and a molecular weight of 231.12 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione
PubChem CID106480364
Molecular FormulaC7H7BrN2S
Molecular Weight231.12 g/mol
Exact Mass229.95
IUPAC Name5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1nc[nH]c(C2CC2)c1Br
InChIInChI=1S/C7H7BrN2S/c8-5-6(4-1-2-4)9-3-10-7(5)11/h3-4H,1-2H2,(H,9,10,11)
InChIKeyIWMBJNRMKSZXQE-UHFFFAOYSA-N
XLogP2.78
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-Cyclopropyl-5-fluoro-3,4-dihydropyrimidine-4-thione
CID 168017022
5-bromo-6-propyl-1H-pyrimidine-4-thione
CID 106479345
5-bromo-6-ethyl-1H-pyrimidine-4-thione
CID 106479847
5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480106
5-bromo-6-cyclopropyl-2-(dimethylamino)-1H-pyrimidine-4-thione
CID 106480281
5-bromo-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481138
6-cyclopropyl-5-ethyl-1H-pyrimidine-4-thione
CID 106516158
6-cyclopropyl-5-methyl-1H-pyrimidine-4-thione
CID 106516179

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione (CID 106480364) is 5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione is S=c1nc[nH]c(C2CC2)c1Br.
What is the InChIKey of 5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione?
The InChIKey is IWMBJNRMKSZXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2S/c8-5-6(4-1-2-4)9-3-10-7(5)11/h3-4H,1-2H2,(H,9,10,11).
What are the key properties of 5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione has a molecular weight of 231.12 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).