6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione

C11H18N2O2S2 — CID 106477928

IUPAC6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C(C)S(C)(=O)=O)nc(=S)c1C(C)C
InChIInChI=1S/C11H18N2O2S2/c1-6(2)9-7(3)12-10(13-11(9)16)8(4)17(5,14)15/h6,8H,1-5H3,(H,12,13,16)
InChIKeyKTIVLWWXNPVUKD-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.68
Rot. Bonds3

About 6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione

6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477928) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106477928
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC Name6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C(C)S(C)(=O)=O)nc(=S)c1C(C)C
InChIInChI=1S/C11H18N2O2S2/c1-6(2)9-7(3)12-10(13-11(9)16)8(4)17(5,14)15/h6,8H,1-5H3,(H,12,13,16)
InChIKeyKTIVLWWXNPVUKD-UHFFFAOYSA-N
XLogP2.68
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.68
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 6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477928) is 6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione is Cc1[nH]c(C(C)S(C)(=O)=O)nc(=S)c1C(C)C.
What is the InChIKey of 6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is KTIVLWWXNPVUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S2/c1-6(2)9-7(3)12-10(13-11(9)16)8(4)17(5,14)15/h6,8H,1-5H3,(H,12,13,16).
What are the key properties of 6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 274.41 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).