(E)-N-(2-methylpropyl)-3-(2-phenylethylsulfanyl)prop-2-enamide

C15H21NOS — CID 134093332

IUPAC(E)-N-(2-methylpropyl)-3-(2-phenylethylsulfanyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C=C/SCCc1ccccc1
InChIInChI=1S/C15H21NOS/c1-13(2)12-16-15(17)9-11-18-10-8-14-6-4-3-5-7-14/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,16,17)/b11-9+
InChIKeyVMGKMUPTBPGXAT-PKNBQFBNSA-N
MW263.41 g/mol
LogP3.25
Rot. Bonds7

About (E)-N-(2-methylpropyl)-3-(2-phenylethylsulfanyl)prop-2-enamide

(E)-N-(2-methylpropyl)-3-(2-phenylethylsulfanyl)prop-2-enamide (PubChem CID 134093332) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is (E)-N-(2-methylpropyl)-3-(2-phenylethylsulfanyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-methylpropyl)-3-(2-phenylethylsulfanyl)prop-2-enamide
PubChem CID134093332
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name(E)-N-(2-methylpropyl)-3-(2-phenylethylsulfanyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C=C/SCCc1ccccc1
InChIInChI=1S/C15H21NOS/c1-13(2)12-16-15(17)9-11-18-10-8-14-6-4-3-5-7-14/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,16,17)/b11-9+
InChIKeyVMGKMUPTBPGXAT-PKNBQFBNSA-N
XLogP3.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[(3-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)prop-2-enamide
CID 134087898
N-(2-methylpropyl)-9-phenylnona-2,4-dienamide
CID 90802349
(2E,4E)-N-(2-methylpropyl)-6-phenylhexa-2,4-dienamide
CID 5281870
N-(2-methylpropyl)-5-phenylpentanamide
CID 110297876
(E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide
CID 14940613
(E)-N-benzyl-4-oxopent-2-enamide
CID 131237691
N-(2-methylpropyl)-2-oxo-3-phenylpropanamide
CID 94682704
1-N'-(2-methylpropyl)-1-N-(3-phenylpropyl)cyclopropane-1,1-dicarboxamide
CID 108971239
(2E)-7-(2-methylphenyl)-N-(2-methylpropyl)hepta-2,4-dienamide
CID 88614180
(E)-N-(2-methylpropyl)-6-phenylhex-2-enethioamide
CID 19908483
(2E,8E)-N-(2-methylpropyl)-9-phenylnona-2,8-dien-6-ynamide
CID 88613799
(2Z,4Z)-N,N'-dibenzylhexa-2,4-dienediamide
CID 102438932

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-methylpropyl)-3-(2-phenylethylsulfanyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-methylpropyl)-3-(2-phenylethylsulfanyl)prop-2-enamide (CID 134093332) is (E)-N-(2-methylpropyl)-3-(2-phenylethylsulfanyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-methylpropyl)-3-(2-phenylethylsulfanyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-methylpropyl)-3-(2-phenylethylsulfanyl)prop-2-enamide is CC(C)CNC(=O)/C=C/SCCc1ccccc1.
What is the InChIKey of (E)-N-(2-methylpropyl)-3-(2-phenylethylsulfanyl)prop-2-enamide?
The InChIKey is VMGKMUPTBPGXAT-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H21NOS/c1-13(2)12-16-15(17)9-11-18-10-8-14-6-4-3-5-7-14/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,16,17)/b11-9+.
What are the key properties of (E)-N-(2-methylpropyl)-3-(2-phenylethylsulfanyl)prop-2-enamide?
(E)-N-(2-methylpropyl)-3-(2-phenylethylsulfanyl)prop-2-enamide has a molecular weight of 263.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methylpropyl)-3-(2-phenylethylsulfanyl)prop-2-enamide is sourced from PubChem (CID 134093332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).