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

C15H20N2O3S — CID 17227449

IUPAC(E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)NCCOC)cc1
InChIInChI=1S/C15H20N2O3S/c1-3-20-13-7-4-12(5-8-13)6-9-14(18)17-15(21)16-10-11-19-2/h4-9H,3,10-11H2,1-2H3,(H2,16,17,18,21)/b9-6+
InChIKeyKPNYUUGEVLPSSK-RMKNXTFCSA-N
MW308.40 g/mol
LogP1.74
Rot. Bonds7

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

(E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide (PubChem CID 17227449) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
PubChem CID17227449
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)NCCOC)cc1
InChIInChI=1S/C15H20N2O3S/c1-3-20-13-7-4-12(5-8-13)6-9-14(18)17-15(21)16-10-11-19-2/h4-9H,3,10-11H2,1-2H3,(H2,16,17,18,21)/b9-6+
InChIKeyKPNYUUGEVLPSSK-RMKNXTFCSA-N
XLogP1.74
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide
CID 17227320
4-ethoxy-N-(2-methoxyethylcarbamothioyl)benzamide
CID 2218771
(E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide
CID 46762120
4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide
CID 17234577
(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-(cyclopentylcarbamothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227495
(E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide
CID 17227534
(E)-3-(4-ethoxyphenyl)-N-[4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 17227131
(E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276241
(E)-3-(4-ethoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 17227329
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3924940

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide (CID 17227449) is (E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)NC(=S)NCCOC)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide?
The InChIKey is KPNYUUGEVLPSSK-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-20-13-7-4-12(5-8-13)6-9-14(18)17-15(21)16-10-11-19-2/h4-9H,3,10-11H2,1-2H3,(H2,16,17,18,21)/b9-6+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide?
(E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide has a molecular weight of 308.40 g/mol, XLogP of 1.74, 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-(2-methoxyethylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 17227449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).