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

C11H15BrN2O2S2 — CID 106479491

IUPAC5-bromo-2-(1,1-dioxothiolan-3-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C2CCS(=O)(=O)C2)nc(=S)c1Br
InChIInChI=1S/C11H15BrN2O2S2/c1-2-3-8-9(12)11(17)14-10(13-8)7-4-5-18(15,16)6-7/h7H,2-6H2,1H3,(H,13,14,17)
InChIKeyARIORBYCDGCCLV-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.76
Rot. Bonds3

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

5-bromo-2-(1,1-dioxothiolan-3-yl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479491) has the molecular formula C11H15BrN2O2S2 and a molecular weight of 351.29 g/mol. Its IUPAC name is 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(1,1-dioxothiolan-3-yl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479491
Molecular FormulaC11H15BrN2O2S2
Molecular Weight351.29 g/mol
Exact Mass349.98
IUPAC Name5-bromo-2-(1,1-dioxothiolan-3-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C2CCS(=O)(=O)C2)nc(=S)c1Br
InChIInChI=1S/C11H15BrN2O2S2/c1-2-3-8-9(12)11(17)14-10(13-8)7-4-5-18(15,16)6-7/h7H,2-6H2,1H3,(H,13,14,17)
InChIKeyARIORBYCDGCCLV-UHFFFAOYSA-N
XLogP2.76
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.76
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-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-propyl-1H-pyrimidine-4-thione (CID 106479491) is 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(C2CCS(=O)(=O)C2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is ARIORBYCDGCCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S2/c1-2-3-8-9(12)11(17)14-10(13-8)7-4-5-18(15,16)6-7/h7H,2-6H2,1H3,(H,13,14,17).
What are the key properties of 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-(1,1-dioxothiolan-3-yl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 351.29 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,1-dioxothiolan-3-yl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).