2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione

C10H16N2O2S2 — CID 106475141

IUPAC2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C(C)S(C)(=O)=O)[nH]1
InChIInChI=1S/C10H16N2O2S2/c1-4-5-8-6-9(15)12-10(11-8)7(2)16(3,13)14/h6-7H,4-5H2,1-3H3,(H,11,12,15)
InChIKeyYCOXBIPZDNDGAO-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.20
Rot. Bonds4

About 2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione

2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475141) has the molecular formula C10H16N2O2S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475141
Molecular FormulaC10H16N2O2S2
Molecular Weight260.38 g/mol
Exact Mass260.07
IUPAC Name2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C(C)S(C)(=O)=O)[nH]1
InChIInChI=1S/C10H16N2O2S2/c1-4-5-8-6-9(15)12-10(11-8)7(2)16(3,13)14/h6-7H,4-5H2,1-3H3,(H,11,12,15)
InChIKeyYCOXBIPZDNDGAO-UHFFFAOYSA-N
XLogP2.20
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.20
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 2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione (CID 106475141) is 2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(C(C)S(C)(=O)=O)[nH]1.
What is the InChIKey of 2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is YCOXBIPZDNDGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S2/c1-4-5-8-6-9(15)12-10(11-8)7(2)16(3,13)14/h6-7H,4-5H2,1-3H3,(H,11,12,15).
What are the key properties of 2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione?
2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 260.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).