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

C7H9BrN2S — CID 131067148

IUPAC4-bromo-6-propan-2-yl-1H-pyrimidine-2-thione
SMILESCC(C)c1cc(Br)nc(=S)[nH]1
InChIInChI=1S/C7H9BrN2S/c1-4(2)5-3-6(8)10-7(11)9-5/h3-4H,1-2H3,(H,9,10,11)
InChIKeyGQLHVFYBRIHGOO-UHFFFAOYSA-N
MW233.13 g/mol
LogP3.03
Rot. Bonds1

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

4-bromo-6-propan-2-yl-1H-pyrimidine-2-thione (PubChem CID 131067148) has the molecular formula C7H9BrN2S and a molecular weight of 233.13 g/mol. Its IUPAC name is 4-bromo-6-propan-2-yl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-bromo-6-propan-2-yl-1H-pyrimidine-2-thione
PubChem CID131067148
Molecular FormulaC7H9BrN2S
Molecular Weight233.13 g/mol
Exact Mass231.97
IUPAC Name4-bromo-6-propan-2-yl-1H-pyrimidine-2-thione
SMILESCC(C)c1cc(Br)nc(=S)[nH]1
InChIInChI=1S/C7H9BrN2S/c1-4(2)5-3-6(8)10-7(11)9-5/h3-4H,1-2H3,(H,9,10,11)
InChIKeyGQLHVFYBRIHGOO-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-propan-2-yl-1H-pyrimidine-2-thione?
The IUPAC name of 4-bromo-6-propan-2-yl-1H-pyrimidine-2-thione (CID 131067148) is 4-bromo-6-propan-2-yl-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-bromo-6-propan-2-yl-1H-pyrimidine-2-thione?
The canonical SMILES for 4-bromo-6-propan-2-yl-1H-pyrimidine-2-thione is CC(C)c1cc(Br)nc(=S)[nH]1.
What is the InChIKey of 4-bromo-6-propan-2-yl-1H-pyrimidine-2-thione?
The InChIKey is GQLHVFYBRIHGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2S/c1-4(2)5-3-6(8)10-7(11)9-5/h3-4H,1-2H3,(H,9,10,11).
What are the key properties of 4-bromo-6-propan-2-yl-1H-pyrimidine-2-thione?
4-bromo-6-propan-2-yl-1H-pyrimidine-2-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 4-bromo-6-propan-2-yl-1H-pyrimidine-2-thione is sourced from PubChem (CID 131067148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).