(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

C22H23N3O2S — CID 54790638

IUPAC(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)N(CCC#N)CCc2ccccc2)cc1
InChIInChI=1S/C22H23N3O2S/c1-27-20-11-8-19(9-12-20)10-13-21(26)24-22(28)25(16-5-15-23)17-14-18-6-3-2-4-7-18/h2-4,6-13H,5,14,16-17H2,1H3,(H,24,26,28)/b13-10+
InChIKeyMWVDKSSXVBMIOU-JLHYYAGUSA-N
MW393.51 g/mol
LogP3.57
Rot. Bonds8

About (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 54790638) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID54790638
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)N(CCC#N)CCc2ccccc2)cc1
InChIInChI=1S/C22H23N3O2S/c1-27-20-11-8-19(9-12-20)10-13-21(26)24-22(28)25(16-5-15-23)17-14-18-6-3-2-4-7-18/h2-4,6-13H,5,14,16-17H2,1H3,(H,24,26,28)/b13-10+
InChIKeyMWVDKSSXVBMIOU-JLHYYAGUSA-N
XLogP3.57
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 54790300
(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 54790301
(E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 43912068
(E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276098
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17233696
N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 74906276
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 54790667
(E)-1-(4-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 162400827
(E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6234874
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-3-phenylpropanamide
CID 17233523
(E)-N-[2-(cyclohexen-1-yl)ethyl-(4-hydroxybutyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6232746

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 54790638) is (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)N(CCC#N)CCc2ccccc2)cc1.
What is the InChIKey of (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is MWVDKSSXVBMIOU-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-27-20-11-8-19(9-12-20)10-13-21(26)24-22(28)25(16-5-15-23)17-14-18-6-3-2-4-7-18/h2-4,6-13H,5,14,16-17H2,1H3,(H,24,26,28)/b13-10+.
What are the key properties of (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 393.51 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 54790638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).