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

C9H13BrN2O2S2 — CID 106479835

IUPAC5-bromo-6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C(C)S(C)(=O)=O)nc(=S)c1Br
InChIInChI=1S/C9H13BrN2O2S2/c1-4-6-7(10)9(15)12-8(11-6)5(2)16(3,13)14/h5H,4H2,1-3H3,(H,11,12,15)
InChIKeyKDMNEYVNKMQJQT-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.57
Rot. Bonds3

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

5-bromo-6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione (PubChem CID 106479835) has the molecular formula C9H13BrN2O2S2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 5-bromo-6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
PubChem CID106479835
Molecular FormulaC9H13BrN2O2S2
Molecular Weight325.25 g/mol
Exact Mass323.96
IUPAC Name5-bromo-6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C(C)S(C)(=O)=O)nc(=S)c1Br
InChIInChI=1S/C9H13BrN2O2S2/c1-4-6-7(10)9(15)12-8(11-6)5(2)16(3,13)14/h5H,4H2,1-3H3,(H,11,12,15)
InChIKeyKDMNEYVNKMQJQT-UHFFFAOYSA-N
XLogP2.57
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.57
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-6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione (CID 106479835) is 5-bromo-6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione is CCc1[nH]c(C(C)S(C)(=O)=O)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The InChIKey is KDMNEYVNKMQJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2S2/c1-4-6-7(10)9(15)12-8(11-6)5(2)16(3,13)14/h5H,4H2,1-3H3,(H,11,12,15).
What are the key properties of 5-bromo-6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
5-bromo-6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione has a molecular weight of 325.25 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).