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

C10H15BrN2O2S2 — CID 106480095

IUPAC5-bromo-2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(C(C)S(C)(=O)=O)nc(=S)c1Br
InChIInChI=1S/C10H15BrN2O2S2/c1-5(2)8-7(11)10(16)13-9(12-8)6(3)17(4,14)15/h5-6H,1-4H3,(H,12,13,16)
InChIKeyKDHJZWQQIDMBAI-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.13
Rot. Bonds3

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

5-bromo-2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106480095) has the molecular formula C10H15BrN2O2S2 and a molecular weight of 339.28 g/mol. Its IUPAC name is 5-bromo-2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106480095
Molecular FormulaC10H15BrN2O2S2
Molecular Weight339.28 g/mol
Exact Mass337.98
IUPAC Name5-bromo-2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(C(C)S(C)(=O)=O)nc(=S)c1Br
InChIInChI=1S/C10H15BrN2O2S2/c1-5(2)8-7(11)10(16)13-9(12-8)6(3)17(4,14)15/h5-6H,1-4H3,(H,12,13,16)
InChIKeyKDHJZWQQIDMBAI-UHFFFAOYSA-N
XLogP3.13
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106480095) is 5-bromo-2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1[nH]c(C(C)S(C)(=O)=O)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is KDHJZWQQIDMBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S2/c1-5(2)8-7(11)10(16)13-9(12-8)6(3)17(4,14)15/h5-6H,1-4H3,(H,12,13,16).
What are the key properties of 5-bromo-2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 339.28 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).