methyl N,3-dimethylbut-3-enimidothioate

C7H13NS — CID 167074269

IUPACmethyl N,3-dimethylbut-3-enimidothioate
SMILESC=C(C)C/C(=N/C)SC
InChIInChI=1S/C7H13NS/c1-6(2)5-7(8-3)9-4/h1,5H2,2-4H3/b8-7-
InChIKeyUVOIAHJPFSVPIU-FPLPWBNLSA-N
MW143.25 g/mol
LogP2.34
Rot. Bonds2

About methyl N,3-dimethylbut-3-enimidothioate

methyl N,3-dimethylbut-3-enimidothioate (PubChem CID 167074269) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is methyl N,3-dimethylbut-3-enimidothioate.

Molecular Properties

Compound Namemethyl N,3-dimethylbut-3-enimidothioate
PubChem CID167074269
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Namemethyl N,3-dimethylbut-3-enimidothioate
SMILESC=C(C)C/C(=N/C)SC
InChIInChI=1S/C7H13NS/c1-6(2)5-7(8-3)9-4/h1,5H2,2-4H3/b8-7-
InChIKeyUVOIAHJPFSVPIU-FPLPWBNLSA-N
XLogP2.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 52.34
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,3-dimethylbut-3-enimidothioate?
The IUPAC name of methyl N,3-dimethylbut-3-enimidothioate (CID 167074269) is methyl N,3-dimethylbut-3-enimidothioate.
What is the SMILES notation for methyl N,3-dimethylbut-3-enimidothioate?
The canonical SMILES for methyl N,3-dimethylbut-3-enimidothioate is C=C(C)C/C(=N/C)SC.
What is the InChIKey of methyl N,3-dimethylbut-3-enimidothioate?
The InChIKey is UVOIAHJPFSVPIU-FPLPWBNLSA-N. The full InChI is InChI=1S/C7H13NS/c1-6(2)5-7(8-3)9-4/h1,5H2,2-4H3/b8-7-.
What are the key properties of methyl N,3-dimethylbut-3-enimidothioate?
methyl N,3-dimethylbut-3-enimidothioate has a molecular weight of 143.25 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,3-dimethylbut-3-enimidothioate is sourced from PubChem (CID 167074269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).