5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione

C9H11BrN2O2S2 — CID 106479224

IUPAC5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCS(=O)(=O)C2)nc(=S)c1Br
InChIInChI=1S/C9H11BrN2O2S2/c1-5-7(10)9(15)12-8(11-5)6-2-3-16(13,14)4-6/h6H,2-4H2,1H3,(H,11,12,15)
InChIKeyPOSWRJTVXJUQSU-UHFFFAOYSA-N
MW323.24 g/mol
LogP2.11
Rot. Bonds1

About 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione

5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479224) has the molecular formula C9H11BrN2O2S2 and a molecular weight of 323.24 g/mol. Its IUPAC name is 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479224
Molecular FormulaC9H11BrN2O2S2
Molecular Weight323.24 g/mol
Exact Mass321.94
IUPAC Name5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCS(=O)(=O)C2)nc(=S)c1Br
InChIInChI=1S/C9H11BrN2O2S2/c1-5-7(10)9(15)12-8(11-5)6-2-3-16(13,14)4-6/h6H,2-4H2,1H3,(H,11,12,15)
InChIKeyPOSWRJTVXJUQSU-UHFFFAOYSA-N
XLogP2.11
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 52.11
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-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione (CID 106479224) is 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione is Cc1[nH]c(C2CCS(=O)(=O)C2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is POSWRJTVXJUQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2S2/c1-5-7(10)9(15)12-8(11-5)6-2-3-16(13,14)4-6/h6H,2-4H2,1H3,(H,11,12,15).
What are the key properties of 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 323.24 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).