methyl N-(2-methylprop-2-enyl)propanimidothioate

C8H15NS — CID 166814547

IUPACmethyl N-(2-methylprop-2-enyl)propanimidothioate
SMILESC=C(C)C/N=C(\CC)SC
InChIInChI=1S/C8H15NS/c1-5-8(10-4)9-6-7(2)3/h2,5-6H2,1,3-4H3/b9-8+
InChIKeyQDUPFSKVBQEEDE-CMDGGOBGSA-N
MW157.28 g/mol
LogP2.73
Rot. Bonds3

About methyl N-(2-methylprop-2-enyl)propanimidothioate

methyl N-(2-methylprop-2-enyl)propanimidothioate (PubChem CID 166814547) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is methyl N-(2-methylprop-2-enyl)propanimidothioate.

Molecular Properties

Compound Namemethyl N-(2-methylprop-2-enyl)propanimidothioate
PubChem CID166814547
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Namemethyl N-(2-methylprop-2-enyl)propanimidothioate
SMILESC=C(C)C/N=C(\CC)SC
InChIInChI=1S/C8H15NS/c1-5-8(10-4)9-6-7(2)3/h2,5-6H2,1,3-4H3/b9-8+
InChIKeyQDUPFSKVBQEEDE-CMDGGOBGSA-N
XLogP2.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 52.73
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2-methylprop-2-enyl)propanimidothioate?
The IUPAC name of methyl N-(2-methylprop-2-enyl)propanimidothioate (CID 166814547) is methyl N-(2-methylprop-2-enyl)propanimidothioate.
What is the SMILES notation for methyl N-(2-methylprop-2-enyl)propanimidothioate?
The canonical SMILES for methyl N-(2-methylprop-2-enyl)propanimidothioate is C=C(C)C/N=C(\CC)SC.
What is the InChIKey of methyl N-(2-methylprop-2-enyl)propanimidothioate?
The InChIKey is QDUPFSKVBQEEDE-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H15NS/c1-5-8(10-4)9-6-7(2)3/h2,5-6H2,1,3-4H3/b9-8+.
What are the key properties of methyl N-(2-methylprop-2-enyl)propanimidothioate?
methyl N-(2-methylprop-2-enyl)propanimidothioate has a molecular weight of 157.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-methylprop-2-enyl)propanimidothioate is sourced from PubChem (CID 166814547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).