(1-methylpyrazol-3-yl)-thiomorpholin-4-ylmethanone

C9H13N3OS — CID 17026850

IUPAC(1-methylpyrazol-3-yl)-thiomorpholin-4-ylmethanone
SMILESCn1ccc(C(=O)N2CCSCC2)n1
InChIInChI=1S/C9H13N3OS/c1-11-3-2-8(10-11)9(13)12-4-6-14-7-5-12/h2-3H,4-7H2,1H3
InChIKeyLDWIGMLNNNDJSB-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.61
Rot. Bonds1

About (1-methylpyrazol-3-yl)-thiomorpholin-4-ylmethanone

(1-methylpyrazol-3-yl)-thiomorpholin-4-ylmethanone (PubChem CID 17026850) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is (1-methylpyrazol-3-yl)-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name(1-methylpyrazol-3-yl)-thiomorpholin-4-ylmethanone
PubChem CID17026850
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name(1-methylpyrazol-3-yl)-thiomorpholin-4-ylmethanone
SMILESCn1ccc(C(=O)N2CCSCC2)n1
InChIInChI=1S/C9H13N3OS/c1-11-3-2-8(10-11)9(13)12-4-6-14-7-5-12/h2-3H,4-7H2,1H3
InChIKeyLDWIGMLNNNDJSB-UHFFFAOYSA-N
XLogP0.61
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-3-yl)-thiomorpholin-4-ylmethanone?
The IUPAC name of (1-methylpyrazol-3-yl)-thiomorpholin-4-ylmethanone (CID 17026850) is (1-methylpyrazol-3-yl)-thiomorpholin-4-ylmethanone.
What is the SMILES notation for (1-methylpyrazol-3-yl)-thiomorpholin-4-ylmethanone?
The canonical SMILES for (1-methylpyrazol-3-yl)-thiomorpholin-4-ylmethanone is Cn1ccc(C(=O)N2CCSCC2)n1.
What is the InChIKey of (1-methylpyrazol-3-yl)-thiomorpholin-4-ylmethanone?
The InChIKey is LDWIGMLNNNDJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-11-3-2-8(10-11)9(13)12-4-6-14-7-5-12/h2-3H,4-7H2,1H3.
What are the key properties of (1-methylpyrazol-3-yl)-thiomorpholin-4-ylmethanone?
(1-methylpyrazol-3-yl)-thiomorpholin-4-ylmethanone has a molecular weight of 211.29 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-3-yl)-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 17026850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).