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

C9H13N3S2 — CID 106476326

IUPAC2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione
SMILESCN1CCSCC1c1nccc(=S)[nH]1
InChIInChI=1S/C9H13N3S2/c1-12-4-5-14-6-7(12)9-10-3-2-8(13)11-9/h2-3,7H,4-6H2,1H3,(H,10,11,13)
InChIKeyJGWBUWJIMDLTBH-UHFFFAOYSA-N
MW227.36 g/mol
LogP1.86
Rot. Bonds1

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

2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione (PubChem CID 106476326) has the molecular formula C9H13N3S2 and a molecular weight of 227.36 g/mol. Its IUPAC name is 2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione
PubChem CID106476326
Molecular FormulaC9H13N3S2
Molecular Weight227.36 g/mol
Exact Mass227.06
IUPAC Name2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione
SMILESCN1CCSCC1c1nccc(=S)[nH]1
InChIInChI=1S/C9H13N3S2/c1-12-4-5-14-6-7(12)9-10-3-2-8(13)11-9/h2-3,7H,4-6H2,1H3,(H,10,11,13)
InChIKeyJGWBUWJIMDLTBH-UHFFFAOYSA-N
XLogP1.86
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106475577
2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106476315
2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106476316
2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-6-thione
CID 106476402
2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106476458
2-(1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106476564
5-bromo-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione
CID 106480787

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione (CID 106476326) is 2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione is CN1CCSCC1c1nccc(=S)[nH]1.
What is the InChIKey of 2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione?
The InChIKey is JGWBUWJIMDLTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S2/c1-12-4-5-14-6-7(12)9-10-3-2-8(13)11-9/h2-3,7H,4-6H2,1H3,(H,10,11,13).
What are the key properties of 2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione?
2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione has a molecular weight of 227.36 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).