(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide

C13H16N2OS — CID 82104134

IUPAC(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide
SMILESCN(CCC(N)=S)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H16N2OS/c1-15(10-9-12(14)17)13(16)8-7-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H2,14,17)/b8-7+
InChIKeyGTNRGSAATSHSGG-BQYQJAHWSA-N
MW248.35 g/mol
LogP1.83
Rot. Bonds5

About (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide

(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide (PubChem CID 82104134) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide
PubChem CID82104134
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide
SMILESCN(CCC(N)=S)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H16N2OS/c1-15(10-9-12(14)17)13(16)8-7-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H2,14,17)/b8-7+
InChIKeyGTNRGSAATSHSGG-BQYQJAHWSA-N
XLogP1.83
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide
CID 82104135
(E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide
CID 82104131
(E)-N-methyl-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 11184674
(E)-N-methyl-3-(4-phenylphenyl)-N-propylprop-2-enamide
CID 18737343
3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid
CID 60989553
(E)-N-carbamoyl-N-ethyl-3-phenylprop-2-enamide
CID 70155111
(E)-N-[3-[4-(hydroxycarbamothioyl)phenoxy]propyl]-N-methyl-3-phenylprop-2-enamide
CID 87641050
N-methyl-N-[(2-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 102603359
(E)-3-(3-aminophenyl)-N-methyl-N-(2-phenylethyl)prop-2-enamide
CID 115343324
ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923124
N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide
CID 85302044
(E)-N-methyl-N-(4-methylpenta-2,3-dienyl)-3-phenylprop-2-enamide
CID 53248036

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide (CID 82104134) is (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide is CN(CCC(N)=S)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide?
The InChIKey is GTNRGSAATSHSGG-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-15(10-9-12(14)17)13(16)8-7-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H2,14,17)/b8-7+.
What are the key properties of (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide?
(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide has a molecular weight of 248.35 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide is sourced from PubChem (CID 82104134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).