3-(1-methylpyrazol-4-yl)thiomorpholine

C8H13N3S — CID 82406951

IUPAC3-(1-methylpyrazol-4-yl)thiomorpholine
SMILESCn1cc(C2CSCCN2)cn1
InChIInChI=1S/C8H13N3S/c1-11-5-7(4-10-11)8-6-12-3-2-9-8/h4-5,8-9H,2-3,6H2,1H3
InChIKeyIUFIIULJYKCGLR-UHFFFAOYSA-N
MW183.28 g/mol
LogP0.80
Rot. Bonds1

About 3-(1-methylpyrazol-4-yl)thiomorpholine

3-(1-methylpyrazol-4-yl)thiomorpholine (PubChem CID 82406951) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)thiomorpholine.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)thiomorpholine
PubChem CID82406951
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name3-(1-methylpyrazol-4-yl)thiomorpholine
SMILESCn1cc(C2CSCCN2)cn1
InChIInChI=1S/C8H13N3S/c1-11-5-7(4-10-11)8-6-12-3-2-9-8/h4-5,8-9H,2-3,6H2,1H3
InChIKeyIUFIIULJYKCGLR-UHFFFAOYSA-N
XLogP0.80
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)thiomorpholine?
The IUPAC name of 3-(1-methylpyrazol-4-yl)thiomorpholine (CID 82406951) is 3-(1-methylpyrazol-4-yl)thiomorpholine.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)thiomorpholine?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)thiomorpholine is Cn1cc(C2CSCCN2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)thiomorpholine?
The InChIKey is IUFIIULJYKCGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c1-11-5-7(4-10-11)8-6-12-3-2-9-8/h4-5,8-9H,2-3,6H2,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)thiomorpholine?
3-(1-methylpyrazol-4-yl)thiomorpholine has a molecular weight of 183.28 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)thiomorpholine is sourced from PubChem (CID 82406951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).