5-(2,2-dimethylthiane-4-carbonyl)-1H-pyrimidine-2,4-dione

C12H16N2O3S — CID 13224734

IUPAC5-(2,2-dimethylthiane-4-carbonyl)-1H-pyrimidine-2,4-dione
SMILESCC1(C)CC(C(=O)c2c[nH]c(=O)[nH]c2=O)CCS1
InChIInChI=1S/C12H16N2O3S/c1-12(2)5-7(3-4-18-12)9(15)8-6-13-11(17)14-10(8)16/h6-7H,3-5H2,1-2H3,(H2,13,14,16,17)
InChIKeyRXNXCRWBTYVTNR-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.17
Rot. Bonds2

About 5-(2,2-dimethylthiane-4-carbonyl)-1H-pyrimidine-2,4-dione

5-(2,2-dimethylthiane-4-carbonyl)-1H-pyrimidine-2,4-dione (PubChem CID 13224734) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-(2,2-dimethylthiane-4-carbonyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2,2-dimethylthiane-4-carbonyl)-1H-pyrimidine-2,4-dione
PubChem CID13224734
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name5-(2,2-dimethylthiane-4-carbonyl)-1H-pyrimidine-2,4-dione
SMILESCC1(C)CC(C(=O)c2c[nH]c(=O)[nH]c2=O)CCS1
InChIInChI=1S/C12H16N2O3S/c1-12(2)5-7(3-4-18-12)9(15)8-6-13-11(17)14-10(8)16/h6-7H,3-5H2,1-2H3,(H2,13,14,16,17)
InChIKeyRXNXCRWBTYVTNR-UHFFFAOYSA-N
XLogP1.17
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylthiane-4-carbonyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(2,2-dimethylthiane-4-carbonyl)-1H-pyrimidine-2,4-dione (CID 13224734) is 5-(2,2-dimethylthiane-4-carbonyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2,2-dimethylthiane-4-carbonyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(2,2-dimethylthiane-4-carbonyl)-1H-pyrimidine-2,4-dione is CC1(C)CC(C(=O)c2c[nH]c(=O)[nH]c2=O)CCS1.
What is the InChIKey of 5-(2,2-dimethylthiane-4-carbonyl)-1H-pyrimidine-2,4-dione?
The InChIKey is RXNXCRWBTYVTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-12(2)5-7(3-4-18-12)9(15)8-6-13-11(17)14-10(8)16/h6-7H,3-5H2,1-2H3,(H2,13,14,16,17).
What are the key properties of 5-(2,2-dimethylthiane-4-carbonyl)-1H-pyrimidine-2,4-dione?
5-(2,2-dimethylthiane-4-carbonyl)-1H-pyrimidine-2,4-dione has a molecular weight of 268.34 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylthiane-4-carbonyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 13224734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).