6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione

C14H21N3S2 — CID 106481822

IUPAC6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
SMILESCN1CCSCC1c1nc(=S)cc(C2CCCC2)[nH]1
InChIInChI=1S/C14H21N3S2/c1-17-6-7-19-9-12(17)14-15-11(8-13(18)16-14)10-4-2-3-5-10/h8,10,12H,2-7,9H2,1H3,(H,15,16,18)
InChIKeyJHLTUJZGMKCZAS-UHFFFAOYSA-N
MW295.48 g/mol
LogP3.52
Rot. Bonds2

About 6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione

6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106481822) has the molecular formula C14H21N3S2 and a molecular weight of 295.48 g/mol. Its IUPAC name is 6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
PubChem CID106481822
Molecular FormulaC14H21N3S2
Molecular Weight295.48 g/mol
Exact Mass295.12
IUPAC Name6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
SMILESCN1CCSCC1c1nc(=S)cc(C2CCCC2)[nH]1
InChIInChI=1S/C14H21N3S2/c1-17-6-7-19-9-12(17)14-15-11(8-13(18)16-14)10-4-2-3-5-10/h8,10,12H,2-7,9H2,1H3,(H,15,16,18)
InChIKeyJHLTUJZGMKCZAS-UHFFFAOYSA-N
XLogP3.52
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.48
LogP ≤ 53.52
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-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione (CID 106481822) is 6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione is CN1CCSCC1c1nc(=S)cc(C2CCCC2)[nH]1.
What is the InChIKey of 6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is JHLTUJZGMKCZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S2/c1-17-6-7-19-9-12(17)14-15-11(8-13(18)16-14)10-4-2-3-5-10/h8,10,12H,2-7,9H2,1H3,(H,15,16,18).
What are the key properties of 6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 295.48 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).