methyl N-(3-methylbut-1-en-2-yl)ethanimidothioate

C8H15NS — CID 89034181

IUPACmethyl N-(3-methylbut-1-en-2-yl)ethanimidothioate
SMILESC=C(/N=C(\C)SC)C(C)C
InChIInChI=1S/C8H15NS/c1-6(2)7(3)9-8(4)10-5/h6H,3H2,1-2,4-5H3/b9-8+
InChIKeyUGLZIJSQVKELJA-CMDGGOBGSA-N
MW157.28 g/mol
LogP2.94
Rot. Bonds2

About methyl N-(3-methylbut-1-en-2-yl)ethanimidothioate

methyl N-(3-methylbut-1-en-2-yl)ethanimidothioate (PubChem CID 89034181) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is methyl N-(3-methylbut-1-en-2-yl)ethanimidothioate.

Molecular Properties

Compound Namemethyl N-(3-methylbut-1-en-2-yl)ethanimidothioate
PubChem CID89034181
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Namemethyl N-(3-methylbut-1-en-2-yl)ethanimidothioate
SMILESC=C(/N=C(\C)SC)C(C)C
InChIInChI=1S/C8H15NS/c1-6(2)7(3)9-8(4)10-5/h6H,3H2,1-2,4-5H3/b9-8+
InChIKeyUGLZIJSQVKELJA-CMDGGOBGSA-N
XLogP2.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-(3-methylbut-1-en-2-yl)ethanimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-methylbut-1-en-2-yl)ethanimidothioate?
The IUPAC name of methyl N-(3-methylbut-1-en-2-yl)ethanimidothioate (CID 89034181) is methyl N-(3-methylbut-1-en-2-yl)ethanimidothioate.
What is the SMILES notation for methyl N-(3-methylbut-1-en-2-yl)ethanimidothioate?
The canonical SMILES for methyl N-(3-methylbut-1-en-2-yl)ethanimidothioate is C=C(/N=C(\C)SC)C(C)C.
What is the InChIKey of methyl N-(3-methylbut-1-en-2-yl)ethanimidothioate?
The InChIKey is UGLZIJSQVKELJA-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H15NS/c1-6(2)7(3)9-8(4)10-5/h6H,3H2,1-2,4-5H3/b9-8+.
What are the key properties of methyl N-(3-methylbut-1-en-2-yl)ethanimidothioate?
methyl N-(3-methylbut-1-en-2-yl)ethanimidothioate has a molecular weight of 157.28 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-methylbut-1-en-2-yl)ethanimidothioate is sourced from PubChem (CID 89034181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).