2-[1-[(2,5-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide

C12H22N2OS — CID 65496378

IUPAC2-[1-[(2,5-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide
SMILESCC1CN(CC2(CC(N)=S)CC2)C(C)CO1
InChIInChI=1S/C12H22N2OS/c1-9-7-15-10(2)6-14(9)8-12(3-4-12)5-11(13)16/h9-10H,3-8H2,1-2H3,(H2,13,16)
InChIKeyMUBQMRPSRQLEME-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.55
Rot. Bonds4

About 2-[1-[(2,5-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide

2-[1-[(2,5-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide (PubChem CID 65496378) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-[1-[(2,5-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(2,5-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide
PubChem CID65496378
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name2-[1-[(2,5-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide
SMILESCC1CN(CC2(CC(N)=S)CC2)C(C)CO1
InChIInChI=1S/C12H22N2OS/c1-9-7-15-10(2)6-14(9)8-12(3-4-12)5-11(13)16/h9-10H,3-8H2,1-2H3,(H2,13,16)
InChIKeyMUBQMRPSRQLEME-UHFFFAOYSA-N
XLogP1.55
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[1-[(2,5-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(2,5-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide (CID 65496378) is 2-[1-[(2,5-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(2,5-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(2,5-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide is CC1CN(CC2(CC(N)=S)CC2)C(C)CO1.
What is the InChIKey of 2-[1-[(2,5-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide?
The InChIKey is MUBQMRPSRQLEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-9-7-15-10(2)6-14(9)8-12(3-4-12)5-11(13)16/h9-10H,3-8H2,1-2H3,(H2,13,16).
What are the key properties of 2-[1-[(2,5-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide?
2-[1-[(2,5-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide has a molecular weight of 242.39 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,5-dimethylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65496378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).