3-methyl-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine

C11H22N2S — CID 106547166

IUPAC3-methyl-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine
SMILESCC(C)=CCNCCN1CCSCC1
InChIInChI=1S/C11H22N2S/c1-11(2)3-4-12-5-6-13-7-9-14-10-8-13/h3,12H,4-10H2,1-2H3
InChIKeyPDSBKUSDRMEQNV-UHFFFAOYSA-N
MW214.38 g/mol
LogP1.59
Rot. Bonds5

About 3-methyl-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine

3-methyl-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine (PubChem CID 106547166) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 3-methyl-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine
PubChem CID106547166
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name3-methyl-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine
SMILESCC(C)=CCNCCN1CCSCC1
InChIInChI=1S/C11H22N2S/c1-11(2)3-4-12-5-6-13-7-9-14-10-8-13/h3,12H,4-10H2,1-2H3
InChIKeyPDSBKUSDRMEQNV-UHFFFAOYSA-N
XLogP1.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylsulfanylethyl)-3-methylbut-2-en-1-amine
CID 60061027
1-(2-Methyl-3-methylsulfanylprop-2-enyl)piperazine
CID 123637088
1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperazine
CID 142187961
N-prop-2-enyl-2-thiomorpholin-4-ylpropan-1-amine
CID 62558854
N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine
CID 62574529
N-[2-(3-methylthiomorpholin-4-yl)ethyl]prop-2-en-1-amine
CID 64052425
2-(2,6-dimethylthiomorpholin-4-yl)-N-prop-2-enylpropan-1-amine
CID 64117863
N-[2-(2,6-dimethylthiomorpholin-4-yl)ethyl]prop-2-en-1-amine
CID 64120053
4-(2,6-Dimethylthiomorpholin-4-yl)but-2-en-1-amine
CID 77110319
4-Thiomorpholin-4-ylbut-2-en-1-amine
CID 77110631
N-ethyl-2-methyl-N-(thiomorpholin-3-ylmethyl)prop-2-en-1-amine
CID 82915654
2-methyl-N-prop-2-enyl-N-(thiomorpholin-3-ylmethyl)propan-2-amine
CID 82916224

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine?
The IUPAC name of 3-methyl-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine (CID 106547166) is 3-methyl-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine is CC(C)=CCNCCN1CCSCC1.
What is the InChIKey of 3-methyl-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine?
The InChIKey is PDSBKUSDRMEQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-11(2)3-4-12-5-6-13-7-9-14-10-8-13/h3,12H,4-10H2,1-2H3.
What are the key properties of 3-methyl-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine?
3-methyl-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine has a molecular weight of 214.38 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine is sourced from PubChem (CID 106547166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).