6-methyl-3-(thietan-3-yl)-1H-pyrimidine-2,4-dione

C8H10N2O2S — CID 134691315

IUPAC6-methyl-3-(thietan-3-yl)-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(C2CSC2)c(=O)[nH]1
InChIInChI=1S/C8H10N2O2S/c1-5-2-7(11)10(8(12)9-5)6-3-13-4-6/h2,6H,3-4H2,1H3,(H,9,12)
InChIKeyXSBDYYHAKSBFCN-UHFFFAOYSA-N
MW198.25 g/mol
LogP0.13
Rot. Bonds1

About 6-methyl-3-(thietan-3-yl)-1H-pyrimidine-2,4-dione

6-methyl-3-(thietan-3-yl)-1H-pyrimidine-2,4-dione (PubChem CID 134691315) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 6-methyl-3-(thietan-3-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-methyl-3-(thietan-3-yl)-1H-pyrimidine-2,4-dione
PubChem CID134691315
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name6-methyl-3-(thietan-3-yl)-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(C2CSC2)c(=O)[nH]1
InChIInChI=1S/C8H10N2O2S/c1-5-2-7(11)10(8(12)9-5)6-3-13-4-6/h2,6H,3-4H2,1H3,(H,9,12)
InChIKeyXSBDYYHAKSBFCN-UHFFFAOYSA-N
XLogP0.13
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(thietan-3-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-methyl-3-(thietan-3-yl)-1H-pyrimidine-2,4-dione (CID 134691315) is 6-methyl-3-(thietan-3-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-methyl-3-(thietan-3-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-methyl-3-(thietan-3-yl)-1H-pyrimidine-2,4-dione is Cc1cc(=O)n(C2CSC2)c(=O)[nH]1.
What is the InChIKey of 6-methyl-3-(thietan-3-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is XSBDYYHAKSBFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-5-2-7(11)10(8(12)9-5)6-3-13-4-6/h2,6H,3-4H2,1H3,(H,9,12).
What are the key properties of 6-methyl-3-(thietan-3-yl)-1H-pyrimidine-2,4-dione?
6-methyl-3-(thietan-3-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 198.25 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(thietan-3-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 134691315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).