prop-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)ethanimidothioate

C11H19NS — CID 170210053

IUPACprop-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)ethanimidothioate
SMILESC=C(C)S/C(C)=N/C(=C)C(C)(C)C
InChIInChI=1S/C11H19NS/c1-8(2)13-10(4)12-9(3)11(5,6)7/h1,3H2,2,4-7H3/b12-10+
InChIKeyXPPYENTYHMHOIG-ZRDIBKRKSA-N
MW197.35 g/mol
LogP4.23
Rot. Bonds2

About prop-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)ethanimidothioate

prop-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)ethanimidothioate (PubChem CID 170210053) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is prop-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)ethanimidothioate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)ethanimidothioate
PubChem CID170210053
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Nameprop-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)ethanimidothioate
SMILESC=C(C)S/C(C)=N/C(=C)C(C)(C)C
InChIInChI=1S/C11H19NS/c1-8(2)13-10(4)12-9(3)11(5,6)7/h1,3H2,2,4-7H3/b12-10+
InChIKeyXPPYENTYHMHOIG-ZRDIBKRKSA-N
XLogP4.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 54.23
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 prop-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)ethanimidothioate?
The IUPAC name of prop-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)ethanimidothioate (CID 170210053) is prop-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)ethanimidothioate.
What is the SMILES notation for prop-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)ethanimidothioate?
The canonical SMILES for prop-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)ethanimidothioate is C=C(C)S/C(C)=N/C(=C)C(C)(C)C.
What is the InChIKey of prop-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)ethanimidothioate?
The InChIKey is XPPYENTYHMHOIG-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H19NS/c1-8(2)13-10(4)12-9(3)11(5,6)7/h1,3H2,2,4-7H3/b12-10+.
What are the key properties of prop-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)ethanimidothioate?
prop-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)ethanimidothioate has a molecular weight of 197.35 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-(3,3-dimethylbut-1-en-2-yl)ethanimidothioate is sourced from PubChem (CID 170210053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).