methyl 2-ethylsulfanyl-N-methylprop-2-enimidothioate

C7H13NS2 — CID 4059466

IUPACmethyl 2-ethylsulfanyl-N-methylprop-2-enimidothioate
SMILESC=C(SCC)/C(=N/C)SC
InChIInChI=1S/C7H13NS2/c1-5-10-6(2)7(8-3)9-4/h2,5H2,1,3-4H3/b8-7-
InChIKeyAUCOWFNFYDNBIY-FPLPWBNLSA-N
MW175.32 g/mol
LogP2.64
Rot. Bonds3

About methyl 2-ethylsulfanyl-N-methylprop-2-enimidothioate

methyl 2-ethylsulfanyl-N-methylprop-2-enimidothioate (PubChem CID 4059466) has the molecular formula C7H13NS2 and a molecular weight of 175.32 g/mol. Its IUPAC name is methyl 2-ethylsulfanyl-N-methylprop-2-enimidothioate.

Molecular Properties

Compound Namemethyl 2-ethylsulfanyl-N-methylprop-2-enimidothioate
PubChem CID4059466
Molecular FormulaC7H13NS2
Molecular Weight175.32 g/mol
Exact Mass175.05
IUPAC Namemethyl 2-ethylsulfanyl-N-methylprop-2-enimidothioate
SMILESC=C(SCC)/C(=N/C)SC
InChIInChI=1S/C7H13NS2/c1-5-10-6(2)7(8-3)9-4/h2,5H2,1,3-4H3/b8-7-
InChIKeyAUCOWFNFYDNBIY-FPLPWBNLSA-N
XLogP2.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-ethylsulfanyl-N-methylprop-2-enimidothioate 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 2-ethylsulfanyl-N-methylprop-2-enimidothioate?
The IUPAC name of methyl 2-ethylsulfanyl-N-methylprop-2-enimidothioate (CID 4059466) is methyl 2-ethylsulfanyl-N-methylprop-2-enimidothioate.
What is the SMILES notation for methyl 2-ethylsulfanyl-N-methylprop-2-enimidothioate?
The canonical SMILES for methyl 2-ethylsulfanyl-N-methylprop-2-enimidothioate is C=C(SCC)/C(=N/C)SC.
What is the InChIKey of methyl 2-ethylsulfanyl-N-methylprop-2-enimidothioate?
The InChIKey is AUCOWFNFYDNBIY-FPLPWBNLSA-N. The full InChI is InChI=1S/C7H13NS2/c1-5-10-6(2)7(8-3)9-4/h2,5H2,1,3-4H3/b8-7-.
What are the key properties of methyl 2-ethylsulfanyl-N-methylprop-2-enimidothioate?
methyl 2-ethylsulfanyl-N-methylprop-2-enimidothioate has a molecular weight of 175.32 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethylsulfanyl-N-methylprop-2-enimidothioate is sourced from PubChem (CID 4059466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).