5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione

C7H9BrN2S — CID 106480106

IUPAC5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]cnc(=S)c1Br
InChIInChI=1S/C7H9BrN2S/c1-4(2)6-5(8)7(11)10-3-9-6/h3-4H,1-2H3,(H,9,10,11)
InChIKeyRPXFETKTYDGHTL-UHFFFAOYSA-N
MW233.13 g/mol
LogP3.03
Rot. Bonds1

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

5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106480106) has the molecular formula C7H9BrN2S and a molecular weight of 233.13 g/mol. Its IUPAC name is 5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106480106
Molecular FormulaC7H9BrN2S
Molecular Weight233.13 g/mol
Exact Mass231.97
IUPAC Name5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]cnc(=S)c1Br
InChIInChI=1S/C7H9BrN2S/c1-4(2)6-5(8)7(11)10-3-9-6/h3-4H,1-2H3,(H,9,10,11)
InChIKeyRPXFETKTYDGHTL-UHFFFAOYSA-N
XLogP3.03
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.13
LogP ≤ 53.03
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

5-Fluoro-6-(propan-2-yl)-3,4-dihydropyrimidine-4-thione
CID 168016926
5-chloro-6-propan-2-yl-1H-pyrimidine-4-thione
CID 18700285
6-(Propan-2-yl)pyrimidine-4-thiol
CID 61240348
5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 94076921
6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 94076922
5-bromo-6-propyl-1H-pyrimidine-4-thione
CID 106479345
5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
CID 106479604
5-bromo-6-ethyl-1H-pyrimidine-4-thione
CID 106479847
5-bromo-2-(dimethylamino)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480025
5-bromo-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480364
5-bromo-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481138
5-ethyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106517866

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106480106) is 5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1[nH]cnc(=S)c1Br.
What is the InChIKey of 5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is RPXFETKTYDGHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2S/c1-4(2)6-5(8)7(11)10-3-9-6/h3-4H,1-2H3,(H,9,10,11).
What are the key properties of 5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 233.13 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).