(E)-N,N-diethyl-3-methyl-4-oxo-4-phenyl-2-trimethylsilylbut-2-enethioamide

C18H27NOSSi — CID 102083408

IUPAC(E)-N,N-diethyl-3-methyl-4-oxo-4-phenyl-2-trimethylsilylbut-2-enethioamide
SMILESCCN(CC)C(=S)/C(=C(/C)C(=O)c1ccccc1)[Si](C)(C)C
InChIInChI=1S/C18H27NOSSi/c1-7-19(8-2)18(21)17(22(4,5)6)14(3)16(20)15-12-10-9-11-13-15/h9-13H,7-8H2,1-6H3/b17-14+
InChIKeyXOJOPSUSIZKIBN-SAPNQHFASA-N
MW333.57 g/mol
LogP4.73
Rot. Bonds6

About (E)-N,N-diethyl-3-methyl-4-oxo-4-phenyl-2-trimethylsilylbut-2-enethioamide

(E)-N,N-diethyl-3-methyl-4-oxo-4-phenyl-2-trimethylsilylbut-2-enethioamide (PubChem CID 102083408) has the molecular formula C18H27NOSSi and a molecular weight of 333.57 g/mol. Its IUPAC name is (E)-N,N-diethyl-3-methyl-4-oxo-4-phenyl-2-trimethylsilylbut-2-enethioamide.

Molecular Properties

Compound Name(E)-N,N-diethyl-3-methyl-4-oxo-4-phenyl-2-trimethylsilylbut-2-enethioamide
PubChem CID102083408
Molecular FormulaC18H27NOSSi
Molecular Weight333.57 g/mol
Exact Mass333.16
IUPAC Name(E)-N,N-diethyl-3-methyl-4-oxo-4-phenyl-2-trimethylsilylbut-2-enethioamide
SMILESCCN(CC)C(=S)/C(=C(/C)C(=O)c1ccccc1)[Si](C)(C)C
InChIInChI=1S/C18H27NOSSi/c1-7-19(8-2)18(21)17(22(4,5)6)14(3)16(20)15-12-10-9-11-13-15/h9-13H,7-8H2,1-6H3/b17-14+
InChIKeyXOJOPSUSIZKIBN-SAPNQHFASA-N
XLogP4.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.57
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea
CID 13184586
ethyl(phenacyl)carbamic acid
CID 70573901
CID 174412487
CID 174412487
N-ethanethioyl-N-ethylbenzamide
CID 45118543
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
[diethylamino(phenyl)methylidene]carbamothioylcarbamic acid
CID 173131051
(E)-3-methoxy-2-methyl-1,3-diphenylprop-2-en-1-one
CID 101099005
2-methyl-1-phenylpent-2-en-1-one
CID 130638834
5-benzoyl-N,N-diethylfuran-2-carboxamide
CID 692790
2-(diethylamino)-N-phenyl-2-sulfanylideneacetamide
CID 4517186
N-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide
CID 87663130
diethylamino-dimethyl-[4-(2-oxo-2-phenylacetyl)phenyl]azanium
CID 18914431

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-diethyl-3-methyl-4-oxo-4-phenyl-2-trimethylsilylbut-2-enethioamide?
The IUPAC name of (E)-N,N-diethyl-3-methyl-4-oxo-4-phenyl-2-trimethylsilylbut-2-enethioamide (CID 102083408) is (E)-N,N-diethyl-3-methyl-4-oxo-4-phenyl-2-trimethylsilylbut-2-enethioamide.
What is the SMILES notation for (E)-N,N-diethyl-3-methyl-4-oxo-4-phenyl-2-trimethylsilylbut-2-enethioamide?
The canonical SMILES for (E)-N,N-diethyl-3-methyl-4-oxo-4-phenyl-2-trimethylsilylbut-2-enethioamide is CCN(CC)C(=S)/C(=C(/C)C(=O)c1ccccc1)[Si](C)(C)C.
What is the InChIKey of (E)-N,N-diethyl-3-methyl-4-oxo-4-phenyl-2-trimethylsilylbut-2-enethioamide?
The InChIKey is XOJOPSUSIZKIBN-SAPNQHFASA-N. The full InChI is InChI=1S/C18H27NOSSi/c1-7-19(8-2)18(21)17(22(4,5)6)14(3)16(20)15-12-10-9-11-13-15/h9-13H,7-8H2,1-6H3/b17-14+.
What are the key properties of (E)-N,N-diethyl-3-methyl-4-oxo-4-phenyl-2-trimethylsilylbut-2-enethioamide?
(E)-N,N-diethyl-3-methyl-4-oxo-4-phenyl-2-trimethylsilylbut-2-enethioamide has a molecular weight of 333.57 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-diethyl-3-methyl-4-oxo-4-phenyl-2-trimethylsilylbut-2-enethioamide is sourced from PubChem (CID 102083408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).