2,2-diethyl-N-prop-2-enylbutanethioamide

C11H21NS — CID 23622245

IUPAC2,2-diethyl-N-prop-2-enylbutanethioamide
SMILESC=CCNC(=S)C(CC)(CC)CC
InChIInChI=1S/C11H21NS/c1-5-9-12-10(13)11(6-2,7-3)8-4/h5H,1,6-9H2,2-4H3,(H,12,13)
InChIKeyYYSGXFVMAGFVQS-UHFFFAOYSA-N
MW199.36 g/mol
LogP3.31
Rot. Bonds6

About 2,2-diethyl-N-prop-2-enylbutanethioamide

2,2-diethyl-N-prop-2-enylbutanethioamide (PubChem CID 23622245) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 2,2-diethyl-N-prop-2-enylbutanethioamide.

Molecular Properties

Compound Name2,2-diethyl-N-prop-2-enylbutanethioamide
PubChem CID23622245
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name2,2-diethyl-N-prop-2-enylbutanethioamide
SMILESC=CCNC(=S)C(CC)(CC)CC
InChIInChI=1S/C11H21NS/c1-5-9-12-10(13)11(6-2,7-3)8-4/h5H,1,6-9H2,2-4H3,(H,12,13)
InChIKeyYYSGXFVMAGFVQS-UHFFFAOYSA-N
XLogP3.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-N-prop-2-enylbutanethioamide?
The IUPAC name of 2,2-diethyl-N-prop-2-enylbutanethioamide (CID 23622245) is 2,2-diethyl-N-prop-2-enylbutanethioamide.
What is the SMILES notation for 2,2-diethyl-N-prop-2-enylbutanethioamide?
The canonical SMILES for 2,2-diethyl-N-prop-2-enylbutanethioamide is C=CCNC(=S)C(CC)(CC)CC.
What is the InChIKey of 2,2-diethyl-N-prop-2-enylbutanethioamide?
The InChIKey is YYSGXFVMAGFVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-5-9-12-10(13)11(6-2,7-3)8-4/h5H,1,6-9H2,2-4H3,(H,12,13).
What are the key properties of 2,2-diethyl-N-prop-2-enylbutanethioamide?
2,2-diethyl-N-prop-2-enylbutanethioamide has a molecular weight of 199.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-N-prop-2-enylbutanethioamide is sourced from PubChem (CID 23622245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).