(E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide

C20H22N2O2S — CID 17227324

IUPAC(E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H22N2O2S/c1-3-24-18-12-9-16(10-13-18)11-14-19(23)21-20(25)22(2)15-17-7-5-4-6-8-17/h4-14H,3,15H2,1-2H3,(H,21,23,25)/b14-11+
InChIKeyGUDVIELENCZHTD-SDNWHVSQSA-N
MW354.48 g/mol
LogP3.63
Rot. Bonds6

About (E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide

(E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 17227324) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is (E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
PubChem CID17227324
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name(E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H22N2O2S/c1-3-24-18-12-9-16(10-13-18)11-14-19(23)21-20(25)22(2)15-17-7-5-4-6-8-17/h4-14H,3,15H2,1-2H3,(H,21,23,25)/b14-11+
InChIKeyGUDVIELENCZHTD-SDNWHVSQSA-N
XLogP3.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
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

N-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 922734
N-[benzyl(methyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3334235
1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea
CID 4666510
(E)-3-(4-ethoxyphenyl)-N-phenylmethoxyprop-2-enamide
CID 9227515
(E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17227509
N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide
CID 6234295
(E)-N-benzyl-3-[4-(methoxymethoxy)phenyl]-N-methylprop-2-enamide
CID 110498603
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
3-[benzyl-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanamide
CID 28642606
(E)-N-(cyclopentylcarbamothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227495
(E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6234874

Frequently Asked Questions

What is the IUPAC name of (E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide (CID 17227324) is (E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)NC(=S)N(C)Cc2ccccc2)cc1.
What is the InChIKey of (E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is GUDVIELENCZHTD-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-3-24-18-12-9-16(10-13-18)11-14-19(23)21-20(25)22(2)15-17-7-5-4-6-8-17/h4-14H,3,15H2,1-2H3,(H,21,23,25)/b14-11+.
What are the key properties of (E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
(E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 354.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[benzyl(methyl)carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17227324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).