(E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide

C28H46N2O2S — CID 17227320

IUPAC(E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide
SMILESCCCCCCCCCCCCCCCCNC(=S)NC(=O)/C=C/c1ccc(OCC)cc1
InChIInChI=1S/C28H46N2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-28(33)30-27(31)23-20-25-18-21-26(22-19-25)32-4-2/h18-23H,3-17,24H2,1-2H3,(H2,29,30,31,33)/b23-20+
InChIKeyIQOPBMNNDUQCEK-BSYVCWPDSA-N
MW474.76 g/mol
LogP7.57
Rot. Bonds19

About (E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide

(E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide (PubChem CID 17227320) has the molecular formula C28H46N2O2S and a molecular weight of 474.76 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide
PubChem CID17227320
Molecular FormulaC28H46N2O2S
Molecular Weight474.76 g/mol
Exact Mass474.33
IUPAC Name(E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide
SMILESCCCCCCCCCCCCCCCCNC(=S)NC(=O)/C=C/c1ccc(OCC)cc1
InChIInChI=1S/C28H46N2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-28(33)30-27(31)23-20-25-18-21-26(22-19-25)32-4-2/h18-23H,3-17,24H2,1-2H3,(H2,29,30,31,33)/b23-20+
InChIKeyIQOPBMNNDUQCEK-BSYVCWPDSA-N
XLogP7.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.76
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276241
(E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
CID 17227449
(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188
4-ethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822939
(E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide
CID 46762120
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
(E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 46762691
(E)-N-(cyclopentylcarbamothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227495
4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 74868297
N-[3-(dimethylamino)propyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 78781263
(E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920816
N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 4939482

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide (CID 17227320) is (E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide is CCCCCCCCCCCCCCCCNC(=S)NC(=O)/C=C/c1ccc(OCC)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide?
The InChIKey is IQOPBMNNDUQCEK-BSYVCWPDSA-N. The full InChI is InChI=1S/C28H46N2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-28(33)30-27(31)23-20-25-18-21-26(22-19-25)32-4-2/h18-23H,3-17,24H2,1-2H3,(H2,29,30,31,33)/b23-20+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide?
(E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide has a molecular weight of 474.76 g/mol, XLogP of 7.57, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 17227320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).