methyl N-ethyl-4-methyl-2-propan-2-ylidenepent-3-enimidothioate

C12H21NS — CID 101033345

IUPACmethyl N-ethyl-4-methyl-2-propan-2-ylidenepent-3-enimidothioate
SMILESCC/N=C(\SC)C(C=C(C)C)=C(C)C
InChIInChI=1S/C12H21NS/c1-7-13-12(14-6)11(10(4)5)8-9(2)3/h8H,7H2,1-6H3/b13-12-
InChIKeyZXGPVTAPTQEGAQ-SEYXRHQNSA-N
MW211.37 g/mol
LogP4.07
Rot. Bonds3

About methyl N-ethyl-4-methyl-2-propan-2-ylidenepent-3-enimidothioate

methyl N-ethyl-4-methyl-2-propan-2-ylidenepent-3-enimidothioate (PubChem CID 101033345) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is methyl N-ethyl-4-methyl-2-propan-2-ylidenepent-3-enimidothioate.

Molecular Properties

Compound Namemethyl N-ethyl-4-methyl-2-propan-2-ylidenepent-3-enimidothioate
PubChem CID101033345
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Namemethyl N-ethyl-4-methyl-2-propan-2-ylidenepent-3-enimidothioate
SMILESCC/N=C(\SC)C(C=C(C)C)=C(C)C
InChIInChI=1S/C12H21NS/c1-7-13-12(14-6)11(10(4)5)8-9(2)3/h8H,7H2,1-6H3/b13-12-
InChIKeyZXGPVTAPTQEGAQ-SEYXRHQNSA-N
XLogP4.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 54.07
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-ethyl-4-methyl-2-propan-2-ylidenepent-3-enimidothioate?
The IUPAC name of methyl N-ethyl-4-methyl-2-propan-2-ylidenepent-3-enimidothioate (CID 101033345) is methyl N-ethyl-4-methyl-2-propan-2-ylidenepent-3-enimidothioate.
What is the SMILES notation for methyl N-ethyl-4-methyl-2-propan-2-ylidenepent-3-enimidothioate?
The canonical SMILES for methyl N-ethyl-4-methyl-2-propan-2-ylidenepent-3-enimidothioate is CC/N=C(\SC)C(C=C(C)C)=C(C)C.
What is the InChIKey of methyl N-ethyl-4-methyl-2-propan-2-ylidenepent-3-enimidothioate?
The InChIKey is ZXGPVTAPTQEGAQ-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H21NS/c1-7-13-12(14-6)11(10(4)5)8-9(2)3/h8H,7H2,1-6H3/b13-12-.
What are the key properties of methyl N-ethyl-4-methyl-2-propan-2-ylidenepent-3-enimidothioate?
methyl N-ethyl-4-methyl-2-propan-2-ylidenepent-3-enimidothioate has a molecular weight of 211.37 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-ethyl-4-methyl-2-propan-2-ylidenepent-3-enimidothioate is sourced from PubChem (CID 101033345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).