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

C10H14N2O2S2 — CID 106476818

IUPAC2-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCS(=O)(=O)C2)nc(=S)c1C
InChIInChI=1S/C10H14N2O2S2/c1-6-7(2)11-9(12-10(6)15)8-3-4-16(13,14)5-8/h8H,3-5H2,1-2H3,(H,11,12,15)
InChIKeyQRWBRNHSBKHRQF-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.66
Rot. Bonds1

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

2-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476818) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476818
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCS(=O)(=O)C2)nc(=S)c1C
InChIInChI=1S/C10H14N2O2S2/c1-6-7(2)11-9(12-10(6)15)8-3-4-16(13,14)5-8/h8H,3-5H2,1-2H3,(H,11,12,15)
InChIKeyQRWBRNHSBKHRQF-UHFFFAOYSA-N
XLogP1.66
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.66
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-(1,1-dioxothiolan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475296
2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475547
2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475796
2-(1,1-dioxothiolan-3-yl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476294
5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106476662
5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106476678
2-(1,1-dioxothiolan-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106477073
6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477928
5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106479224
5-bromo-2-(1,1-dioxothiolan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479491
5-bromo-6-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1H-pyrimidine-4-thione
CID 106479729
5-bromo-2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480246

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476818) is 2-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione is Cc1[nH]c(C2CCS(=O)(=O)C2)nc(=S)c1C.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is QRWBRNHSBKHRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-6-7(2)11-9(12-10(6)15)8-3-4-16(13,14)5-8/h8H,3-5H2,1-2H3,(H,11,12,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 258.37 g/mol, XLogP of 1.66, 1 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)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).