methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate

C8H16N2OS — CID 172981442

IUPACmethyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate
SMILESCS/C=N/OCCN1CCCC1
InChIInChI=1S/C8H16N2OS/c1-12-8-9-11-7-6-10-4-2-3-5-10/h8H,2-7H2,1H3/b9-8+
InChIKeyHWEOKAGGMFOKAY-CMDGGOBGSA-N
MW188.30 g/mol
LogP1.41
Rot. Bonds5

About methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate

methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate (PubChem CID 172981442) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate.

Molecular Properties

Compound Namemethyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate
PubChem CID172981442
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Namemethyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate
SMILESCS/C=N/OCCN1CCCC1
InChIInChI=1S/C8H16N2OS/c1-12-8-9-11-7-6-10-4-2-3-5-10/h8H,2-7H2,1H3/b9-8+
InChIKeyHWEOKAGGMFOKAY-CMDGGOBGSA-N
XLogP1.41
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate?
The IUPAC name of methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate (CID 172981442) is methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate.
What is the SMILES notation for methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate?
The canonical SMILES for methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate is CS/C=N/OCCN1CCCC1.
What is the InChIKey of methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate?
The InChIKey is HWEOKAGGMFOKAY-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-12-8-9-11-7-6-10-4-2-3-5-10/h8H,2-7H2,1H3/b9-8+.
What are the key properties of methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate?
methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate has a molecular weight of 188.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-(2-pyrrolidin-1-ylethoxy)methanimidothioate is sourced from PubChem (CID 172981442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).