ethyl 3-methyl-N-prop-1-en-2-ylbut-2-enimidothioate

C10H17NS — CID 123678324

IUPACethyl 3-methyl-N-prop-1-en-2-ylbut-2-enimidothioate
SMILESC=C(C)/N=C(/C=C(C)C)SCC
InChIInChI=1S/C10H17NS/c1-6-12-10(7-8(2)3)11-9(4)5/h7H,4,6H2,1-3,5H3/b11-10-
InChIKeyPXZDQNYLCLAIIB-KHPPLWFESA-N
MW183.32 g/mol
LogP3.64
Rot. Bonds3

About ethyl 3-methyl-N-prop-1-en-2-ylbut-2-enimidothioate

ethyl 3-methyl-N-prop-1-en-2-ylbut-2-enimidothioate (PubChem CID 123678324) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is ethyl 3-methyl-N-prop-1-en-2-ylbut-2-enimidothioate.

Molecular Properties

Compound Nameethyl 3-methyl-N-prop-1-en-2-ylbut-2-enimidothioate
PubChem CID123678324
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Nameethyl 3-methyl-N-prop-1-en-2-ylbut-2-enimidothioate
SMILESC=C(C)/N=C(/C=C(C)C)SCC
InChIInChI=1S/C10H17NS/c1-6-12-10(7-8(2)3)11-9(4)5/h7H,4,6H2,1-3,5H3/b11-10-
InChIKeyPXZDQNYLCLAIIB-KHPPLWFESA-N
XLogP3.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-N-prop-1-en-2-ylbut-2-enimidothioate?
The IUPAC name of ethyl 3-methyl-N-prop-1-en-2-ylbut-2-enimidothioate (CID 123678324) is ethyl 3-methyl-N-prop-1-en-2-ylbut-2-enimidothioate.
What is the SMILES notation for ethyl 3-methyl-N-prop-1-en-2-ylbut-2-enimidothioate?
The canonical SMILES for ethyl 3-methyl-N-prop-1-en-2-ylbut-2-enimidothioate is C=C(C)/N=C(/C=C(C)C)SCC.
What is the InChIKey of ethyl 3-methyl-N-prop-1-en-2-ylbut-2-enimidothioate?
The InChIKey is PXZDQNYLCLAIIB-KHPPLWFESA-N. The full InChI is InChI=1S/C10H17NS/c1-6-12-10(7-8(2)3)11-9(4)5/h7H,4,6H2,1-3,5H3/b11-10-.
What are the key properties of ethyl 3-methyl-N-prop-1-en-2-ylbut-2-enimidothioate?
ethyl 3-methyl-N-prop-1-en-2-ylbut-2-enimidothioate has a molecular weight of 183.32 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-N-prop-1-en-2-ylbut-2-enimidothioate is sourced from PubChem (CID 123678324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).