[(E)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate

C10H19NS — CID 134353732

IUPAC[(E)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate
SMILESC/N=C(/S/C=C/C(C)C)C(C)C
InChIInChI=1S/C10H19NS/c1-8(2)6-7-12-10(11-5)9(3)4/h6-9H,1-5H3/b7-6+,11-10+
InChIKeyDSACYEXAHVVLPM-MVQNEBOGSA-N
MW185.34 g/mol
LogP3.57
Rot. Bonds3

About [(E)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate

[(E)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate (PubChem CID 134353732) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is [(E)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate.

Molecular Properties

Compound Name[(E)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate
PubChem CID134353732
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name[(E)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate
SMILESC/N=C(/S/C=C/C(C)C)C(C)C
InChIInChI=1S/C10H19NS/c1-8(2)6-7-12-10(11-5)9(3)4/h6-9H,1-5H3/b7-6+,11-10+
InChIKeyDSACYEXAHVVLPM-MVQNEBOGSA-N
XLogP3.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 53.57
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)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate?
The IUPAC name of [(E)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate (CID 134353732) is [(E)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate.
What is the SMILES notation for [(E)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate?
The canonical SMILES for [(E)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate is C/N=C(/S/C=C/C(C)C)C(C)C.
What is the InChIKey of [(E)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate?
The InChIKey is DSACYEXAHVVLPM-MVQNEBOGSA-N. The full InChI is InChI=1S/C10H19NS/c1-8(2)6-7-12-10(11-5)9(3)4/h6-9H,1-5H3/b7-6+,11-10+.
What are the key properties of [(E)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate?
[(E)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate has a molecular weight of 185.34 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methylbut-1-enyl] N,2-dimethylpropanimidothioate is sourced from PubChem (CID 134353732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).