2-[1-[(3-methylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide

C11H20N2OS — CID 65496172

IUPAC2-[1-[(3-methylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide
SMILESCC1COCCN1CC1(CC(N)=S)CC1
InChIInChI=1S/C11H20N2OS/c1-9-7-14-5-4-13(9)8-11(2-3-11)6-10(12)15/h9H,2-8H2,1H3,(H2,12,15)
InChIKeyQBLLDJJAGBNIKA-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.16
Rot. Bonds4

About 2-[1-[(3-methylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide

2-[1-[(3-methylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide (PubChem CID 65496172) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-[1-[(3-methylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(3-methylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide
PubChem CID65496172
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name2-[1-[(3-methylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide
SMILESCC1COCCN1CC1(CC(N)=S)CC1
InChIInChI=1S/C11H20N2OS/c1-9-7-14-5-4-13(9)8-11(2-3-11)6-10(12)15/h9H,2-8H2,1H3,(H2,12,15)
InChIKeyQBLLDJJAGBNIKA-UHFFFAOYSA-N
XLogP1.16
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.16
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-[(3-methylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(3-methylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide (CID 65496172) is 2-[1-[(3-methylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(3-methylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(3-methylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide is CC1COCCN1CC1(CC(N)=S)CC1.
What is the InChIKey of 2-[1-[(3-methylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide?
The InChIKey is QBLLDJJAGBNIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-9-7-14-5-4-13(9)8-11(2-3-11)6-10(12)15/h9H,2-8H2,1H3,(H2,12,15).
What are the key properties of 2-[1-[(3-methylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide?
2-[1-[(3-methylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide has a molecular weight of 228.36 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylmorpholin-4-yl)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65496172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).