[(E)-2-methylbut-1-enyl] N-methylethanimidothioate

C8H15NS — CID 137419322

IUPAC[(E)-2-methylbut-1-enyl] N-methylethanimidothioate
SMILESCC/C(C)=C/S/C(C)=N/C
InChIInChI=1S/C8H15NS/c1-5-7(2)6-10-8(3)9-4/h6H,5H2,1-4H3/b7-6+,9-8+
InChIKeyIFIYPQCVCDLTOD-BLHCBFLLSA-N
MW157.28 g/mol
LogP3.08
Rot. Bonds2

About [(E)-2-methylbut-1-enyl] N-methylethanimidothioate

[(E)-2-methylbut-1-enyl] N-methylethanimidothioate (PubChem CID 137419322) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is [(E)-2-methylbut-1-enyl] N-methylethanimidothioate.

Molecular Properties

Compound Name[(E)-2-methylbut-1-enyl] N-methylethanimidothioate
PubChem CID137419322
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name[(E)-2-methylbut-1-enyl] N-methylethanimidothioate
SMILESCC/C(C)=C/S/C(C)=N/C
InChIInChI=1S/C8H15NS/c1-5-7(2)6-10-8(3)9-4/h6H,5H2,1-4H3/b7-6+,9-8+
InChIKeyIFIYPQCVCDLTOD-BLHCBFLLSA-N
XLogP3.08
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 ≤ 53.08
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-methylbut-1-enyl] N-methylethanimidothioate?
The IUPAC name of [(E)-2-methylbut-1-enyl] N-methylethanimidothioate (CID 137419322) is [(E)-2-methylbut-1-enyl] N-methylethanimidothioate.
What is the SMILES notation for [(E)-2-methylbut-1-enyl] N-methylethanimidothioate?
The canonical SMILES for [(E)-2-methylbut-1-enyl] N-methylethanimidothioate is CC/C(C)=C/S/C(C)=N/C.
What is the InChIKey of [(E)-2-methylbut-1-enyl] N-methylethanimidothioate?
The InChIKey is IFIYPQCVCDLTOD-BLHCBFLLSA-N. The full InChI is InChI=1S/C8H15NS/c1-5-7(2)6-10-8(3)9-4/h6H,5H2,1-4H3/b7-6+,9-8+.
What are the key properties of [(E)-2-methylbut-1-enyl] N-methylethanimidothioate?
[(E)-2-methylbut-1-enyl] N-methylethanimidothioate has a molecular weight of 157.28 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methylbut-1-enyl] N-methylethanimidothioate is sourced from PubChem (CID 137419322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).