1-(1-propylimidazol-2-yl)-2-thiomorpholin-3-ylethanone

C12H19N3OS — CID 116586646

IUPAC1-(1-propylimidazol-2-yl)-2-thiomorpholin-3-ylethanone
SMILESCCCn1ccnc1C(=O)CC1CSCCN1
InChIInChI=1S/C12H19N3OS/c1-2-5-15-6-3-14-12(15)11(16)8-10-9-17-7-4-13-10/h3,6,10,13H,2,4-5,7-9H2,1H3
InChIKeyAVIAEQXKPSBUFE-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.57
Rot. Bonds5

About 1-(1-propylimidazol-2-yl)-2-thiomorpholin-3-ylethanone

1-(1-propylimidazol-2-yl)-2-thiomorpholin-3-ylethanone (PubChem CID 116586646) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-(1-propylimidazol-2-yl)-2-thiomorpholin-3-ylethanone.

Molecular Properties

Compound Name1-(1-propylimidazol-2-yl)-2-thiomorpholin-3-ylethanone
PubChem CID116586646
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name1-(1-propylimidazol-2-yl)-2-thiomorpholin-3-ylethanone
SMILESCCCn1ccnc1C(=O)CC1CSCCN1
InChIInChI=1S/C12H19N3OS/c1-2-5-15-6-3-14-12(15)11(16)8-10-9-17-7-4-13-10/h3,6,10,13H,2,4-5,7-9H2,1H3
InChIKeyAVIAEQXKPSBUFE-UHFFFAOYSA-N
XLogP1.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-propylimidazol-2-yl)-2-thiomorpholin-3-ylethanone?
The IUPAC name of 1-(1-propylimidazol-2-yl)-2-thiomorpholin-3-ylethanone (CID 116586646) is 1-(1-propylimidazol-2-yl)-2-thiomorpholin-3-ylethanone.
What is the SMILES notation for 1-(1-propylimidazol-2-yl)-2-thiomorpholin-3-ylethanone?
The canonical SMILES for 1-(1-propylimidazol-2-yl)-2-thiomorpholin-3-ylethanone is CCCn1ccnc1C(=O)CC1CSCCN1.
What is the InChIKey of 1-(1-propylimidazol-2-yl)-2-thiomorpholin-3-ylethanone?
The InChIKey is AVIAEQXKPSBUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-2-5-15-6-3-14-12(15)11(16)8-10-9-17-7-4-13-10/h3,6,10,13H,2,4-5,7-9H2,1H3.
What are the key properties of 1-(1-propylimidazol-2-yl)-2-thiomorpholin-3-ylethanone?
1-(1-propylimidazol-2-yl)-2-thiomorpholin-3-ylethanone has a molecular weight of 253.37 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propylimidazol-2-yl)-2-thiomorpholin-3-ylethanone is sourced from PubChem (CID 116586646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).