6-thiomorpholin-4-yl-1H-pyrimidine-4-thione

C8H11N3S2 — CID 50743484

IUPAC6-thiomorpholin-4-yl-1H-pyrimidine-4-thione
SMILESS=c1cc(N2CCSCC2)[nH]cn1
InChIInChI=1S/C8H11N3S2/c12-8-5-7(9-6-10-8)11-1-3-13-4-2-11/h5-6H,1-4H2,(H,9,10,12)
InChIKeyWZTMDJQVOOQQAT-UHFFFAOYSA-N
MW213.33 g/mol
LogP1.69
Rot. Bonds1

About 6-thiomorpholin-4-yl-1H-pyrimidine-4-thione

6-thiomorpholin-4-yl-1H-pyrimidine-4-thione (PubChem CID 50743484) has the molecular formula C8H11N3S2 and a molecular weight of 213.33 g/mol. Its IUPAC name is 6-thiomorpholin-4-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-thiomorpholin-4-yl-1H-pyrimidine-4-thione
PubChem CID50743484
Molecular FormulaC8H11N3S2
Molecular Weight213.33 g/mol
Exact Mass213.04
IUPAC Name6-thiomorpholin-4-yl-1H-pyrimidine-4-thione
SMILESS=c1cc(N2CCSCC2)[nH]cn1
InChIInChI=1S/C8H11N3S2/c12-8-5-7(9-6-10-8)11-1-3-13-4-2-11/h5-6H,1-4H2,(H,9,10,12)
InChIKeyWZTMDJQVOOQQAT-UHFFFAOYSA-N
XLogP1.69
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 51.69
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-thiomorpholin-4-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-thiomorpholin-4-yl-1H-pyrimidine-4-thione (CID 50743484) is 6-thiomorpholin-4-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-thiomorpholin-4-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-thiomorpholin-4-yl-1H-pyrimidine-4-thione is S=c1cc(N2CCSCC2)[nH]cn1.
What is the InChIKey of 6-thiomorpholin-4-yl-1H-pyrimidine-4-thione?
The InChIKey is WZTMDJQVOOQQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S2/c12-8-5-7(9-6-10-8)11-1-3-13-4-2-11/h5-6H,1-4H2,(H,9,10,12).
What are the key properties of 6-thiomorpholin-4-yl-1H-pyrimidine-4-thione?
6-thiomorpholin-4-yl-1H-pyrimidine-4-thione has a molecular weight of 213.33 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thiomorpholin-4-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 50743484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).