2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione

C11H16N2O2S2 — CID 106475547

IUPAC2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C2CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C11H16N2O2S2/c1-7(2)9-5-10(16)13-11(12-9)8-3-4-17(14,15)6-8/h5,7-8H,3-4,6H2,1-2H3,(H,12,13,16)
InChIKeyJBKCITDETAGJTE-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.16
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione

2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475547) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475547
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C2CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C11H16N2O2S2/c1-7(2)9-5-10(16)13-11(12-9)8-3-4-17(14,15)6-8/h5,7-8H,3-4,6H2,1-2H3,(H,12,13,16)
InChIKeyJBKCITDETAGJTE-UHFFFAOYSA-N
XLogP2.16
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(methylsulfonylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475123
2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475141
2-(1,1-dioxothiolan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475296
2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475381
2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475399
6-propan-2-yl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106475508
2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475796
6-tert-butyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106475886
6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106476140
6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106476156
2-(1,1-dioxothiolan-3-yl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476294
2-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476818

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475547) is 2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(C2CCS(=O)(=O)C2)[nH]1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is JBKCITDETAGJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-7(2)9-5-10(16)13-11(12-9)8-3-4-17(14,15)6-8/h5,7-8H,3-4,6H2,1-2H3,(H,12,13,16).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 272.39 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).