ethane;methyl N-but-1-en-2-ylethanimidothioate

C11H25NS — CID 143478974

IUPACethane;methyl N-but-1-en-2-ylethanimidothioate
SMILESC=C(CC)/N=C(\C)SC.CC.CC
InChIInChI=1S/C7H13NS.2C2H6/c1-5-6(2)8-7(3)9-4;2*1-2/h2,5H2,1,3-4H3;2*1-2H3/b8-7+;;
InChIKeyRNINLQLSCKQNMN-MIIBGCIDSA-N
MW203.39 g/mol
LogP4.74
Rot. Bonds2

About ethane;methyl N-but-1-en-2-ylethanimidothioate

ethane;methyl N-but-1-en-2-ylethanimidothioate (PubChem CID 143478974) has the molecular formula C11H25NS and a molecular weight of 203.39 g/mol. Its IUPAC name is ethane;methyl N-but-1-en-2-ylethanimidothioate.

Molecular Properties

Compound Nameethane;methyl N-but-1-en-2-ylethanimidothioate
PubChem CID143478974
Molecular FormulaC11H25NS
Molecular Weight203.39 g/mol
Exact Mass203.17
IUPAC Nameethane;methyl N-but-1-en-2-ylethanimidothioate
SMILESC=C(CC)/N=C(\C)SC.CC.CC
InChIInChI=1S/C7H13NS.2C2H6/c1-5-6(2)8-7(3)9-4;2*1-2/h2,5H2,1,3-4H3;2*1-2H3/b8-7+;;
InChIKeyRNINLQLSCKQNMN-MIIBGCIDSA-N
XLogP4.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.39
LogP ≤ 54.74
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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Related Compounds

methyl N-(3-methylbut-1-en-2-yl)ethanimidothioate
CID 89034181
methyl N-prop-1-en-2-ylethanimidothioate
CID 89049845
ethenyl N-but-1-en-2-ylethanimidothioate
CID 143185980
prop-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)ethanimidothioate
CID 170210053
methyl N-but-1-en-2-ylethanimidothioate
CID 143478975
methyl N-[(E)-pent-2-en-2-yl]butanimidothioate
CID 168972526

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-but-1-en-2-ylethanimidothioate?
The IUPAC name of ethane;methyl N-but-1-en-2-ylethanimidothioate (CID 143478974) is ethane;methyl N-but-1-en-2-ylethanimidothioate.
What is the SMILES notation for ethane;methyl N-but-1-en-2-ylethanimidothioate?
The canonical SMILES for ethane;methyl N-but-1-en-2-ylethanimidothioate is C=C(CC)/N=C(\C)SC.CC.CC.
What is the InChIKey of ethane;methyl N-but-1-en-2-ylethanimidothioate?
The InChIKey is RNINLQLSCKQNMN-MIIBGCIDSA-N. The full InChI is InChI=1S/C7H13NS.2C2H6/c1-5-6(2)8-7(3)9-4;2*1-2/h2,5H2,1,3-4H3;2*1-2H3/b8-7+;;.
What are the key properties of ethane;methyl N-but-1-en-2-ylethanimidothioate?
ethane;methyl N-but-1-en-2-ylethanimidothioate has a molecular weight of 203.39 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-but-1-en-2-ylethanimidothioate is sourced from PubChem (CID 143478974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).