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

C20H22N2O3S — CID 17227534

IUPAC(E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(OCC)c2)cc1
InChIInChI=1S/C20H22N2O3S/c1-3-24-17-11-8-15(9-12-17)10-13-19(23)22-20(26)21-16-6-5-7-18(14-16)25-4-2/h5-14H,3-4H2,1-2H3,(H2,21,22,23,26)/b13-10+
InChIKeyUIWJBIOCCSQMKY-JLHYYAGUSA-N
MW370.47 g/mol
LogP4.01
Rot. Bonds7

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

(E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide (PubChem CID 17227534) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide
PubChem CID17227534
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(OCC)c2)cc1
InChIInChI=1S/C20H22N2O3S/c1-3-24-17-11-8-15(9-12-17)10-13-19(23)22-20(26)21-16-6-5-7-18(14-16)25-4-2/h5-14H,3-4H2,1-2H3,(H2,21,22,23,26)/b13-10+
InChIKeyUIWJBIOCCSQMKY-JLHYYAGUSA-N
XLogP4.01
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
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)-3-(4-ethoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 17227329
(E)-N-(3-ethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227150
(E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17227509
(E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920816
(E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 19628831
(E)-N-[(3-ethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17098369
(E)-N-[3-(2-ethoxyethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227161
(E)-3-(3,4-dimethoxyphenyl)-N-[(3-propoxyphenyl)carbamothioyl]prop-2-enamide
CID 54788566
(E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17142289
4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide
CID 17234577
(E)-N-(3-acetylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 797467
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide (CID 17227534) is (E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide is CCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(OCC)c2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is UIWJBIOCCSQMKY-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-24-17-11-8-15(9-12-17)10-13-19(23)22-20(26)21-16-6-5-7-18(14-16)25-4-2/h5-14H,3-4H2,1-2H3,(H2,21,22,23,26)/b13-10+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 370.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17227534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).