but-1-ene;N-(2-methoxyethyl)-2-methylpropanethioamide

C11H23NOS — CID 142012114

IUPACbut-1-ene;N-(2-methoxyethyl)-2-methylpropanethioamide
SMILESC=CCC.COCCNC(=S)C(C)C
InChIInChI=1S/C7H15NOS.C4H8/c1-6(2)7(10)8-4-5-9-3;1-3-4-2/h6H,4-5H2,1-3H3,(H,8,10);3H,1,4H2,2H3
InChIKeyZEPYEGGRFBPVKU-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.79
Rot. Bonds5

About but-1-ene;N-(2-methoxyethyl)-2-methylpropanethioamide

but-1-ene;N-(2-methoxyethyl)-2-methylpropanethioamide (PubChem CID 142012114) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is but-1-ene;N-(2-methoxyethyl)-2-methylpropanethioamide.

Molecular Properties

Compound Namebut-1-ene;N-(2-methoxyethyl)-2-methylpropanethioamide
PubChem CID142012114
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Namebut-1-ene;N-(2-methoxyethyl)-2-methylpropanethioamide
SMILESC=CCC.COCCNC(=S)C(C)C
InChIInChI=1S/C7H15NOS.C4H8/c1-6(2)7(10)8-4-5-9-3;1-3-4-2/h6H,4-5H2,1-3H3,(H,8,10);3H,1,4H2,2H3
InChIKeyZEPYEGGRFBPVKU-UHFFFAOYSA-N
XLogP2.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Butenethioamide, N-[2-(ethenyloxy)ethyl]-
CID 12139999
N-(2-methoxyethyl)-2-methylbut-3-en-1-amine
CID 62549715
N-[2-(2-methylpropoxy)ethyl]but-3-en-1-amine
CID 116437232

Frequently Asked Questions

What is the IUPAC name of but-1-ene;N-(2-methoxyethyl)-2-methylpropanethioamide?
The IUPAC name of but-1-ene;N-(2-methoxyethyl)-2-methylpropanethioamide (CID 142012114) is but-1-ene;N-(2-methoxyethyl)-2-methylpropanethioamide.
What is the SMILES notation for but-1-ene;N-(2-methoxyethyl)-2-methylpropanethioamide?
The canonical SMILES for but-1-ene;N-(2-methoxyethyl)-2-methylpropanethioamide is C=CCC.COCCNC(=S)C(C)C.
What is the InChIKey of but-1-ene;N-(2-methoxyethyl)-2-methylpropanethioamide?
The InChIKey is ZEPYEGGRFBPVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS.C4H8/c1-6(2)7(10)8-4-5-9-3;1-3-4-2/h6H,4-5H2,1-3H3,(H,8,10);3H,1,4H2,2H3.
What are the key properties of but-1-ene;N-(2-methoxyethyl)-2-methylpropanethioamide?
but-1-ene;N-(2-methoxyethyl)-2-methylpropanethioamide has a molecular weight of 217.38 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;N-(2-methoxyethyl)-2-methylpropanethioamide is sourced from PubChem (CID 142012114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).