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

C10H14N2O2S2 — CID 106478435

IUPAC6-cyclopropyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
SMILESCC(c1nc(=S)cc(C2CC2)[nH]1)S(C)(=O)=O
InChIInChI=1S/C10H14N2O2S2/c1-6(16(2,13)14)10-11-8(7-3-4-7)5-9(15)12-10/h5-7H,3-4H2,1-2H3,(H,11,12,15)
InChIKeyUVSGKBQMFWUXNX-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.12
Rot. Bonds3

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

6-cyclopropyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione (PubChem CID 106478435) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 6-cyclopropyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopropyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
PubChem CID106478435
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Name6-cyclopropyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
SMILESCC(c1nc(=S)cc(C2CC2)[nH]1)S(C)(=O)=O
InChIInChI=1S/C10H14N2O2S2/c1-6(16(2,13)14)10-11-8(7-3-4-7)5-9(15)12-10/h5-7H,3-4H2,1-2H3,(H,11,12,15)
InChIKeyUVSGKBQMFWUXNX-UHFFFAOYSA-N
XLogP2.12
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.12
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-cyclopropyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopropyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione (CID 106478435) is 6-cyclopropyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopropyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopropyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione is CC(c1nc(=S)cc(C2CC2)[nH]1)S(C)(=O)=O.
What is the InChIKey of 6-cyclopropyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The InChIKey is UVSGKBQMFWUXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-6(16(2,13)14)10-11-8(7-3-4-7)5-9(15)12-10/h5-7H,3-4H2,1-2H3,(H,11,12,15).
What are the key properties of 6-cyclopropyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
6-cyclopropyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione has a molecular weight of 258.37 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).