(E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide

C20H22N2O2S — CID 46762120

IUPAC(E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C20H22N2O2S/c1-3-24-18-11-8-16(9-12-18)10-13-19(23)22-20(25)21-14-17-6-4-15(2)5-7-17/h4-13H,3,14H2,1-2H3,(H2,21,22,23,25)/b13-10+
InChIKeyNZPHIVFYNHTWTJ-JLHYYAGUSA-N
MW354.48 g/mol
LogP3.60
Rot. Bonds6

About (E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide

(E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide (PubChem CID 46762120) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide
PubChem CID46762120
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name(E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C20H22N2O2S/c1-3-24-18-11-8-16(9-12-18)10-13-19(23)22-20(25)21-14-17-6-4-15(2)5-7-17/h4-13H,3,14H2,1-2H3,(H2,21,22,23,25)/b13-10+
InChIKeyNZPHIVFYNHTWTJ-JLHYYAGUSA-N
XLogP3.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 46762691
(E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
CID 17227449
(E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide
CID 17227320
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426
(E)-3-(4-ethoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 17227329
(E)-N-(cyclopentylcarbamothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227495
(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227694
(E)-3-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]prop-2-enamide
CID 30384892
(E)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227619
(E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920816
(E)-3-[4-(difluoromethoxy)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7916746
(E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide
CID 17227534

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide (CID 46762120) is (E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide is CCOc1ccc(/C=C/C(=O)NC(=S)NCc2ccc(C)cc2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide?
The InChIKey is NZPHIVFYNHTWTJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-3-24-18-11-8-16(9-12-18)10-13-19(23)22-20(25)21-14-17-6-4-15(2)5-7-17/h4-13H,3,14H2,1-2H3,(H2,21,22,23,25)/b13-10+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide?
(E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide has a molecular weight of 354.48 g/mol, XLogP of 3.60, 6 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-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide is sourced from PubChem (CID 46762120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).