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

C26H26N2O4S — CID 17227509

IUPAC(E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(OCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N2O4S/c1-2-30-23-13-8-20(9-14-23)10-17-25(29)28-26(33)27-21-11-15-24(16-12-21)32-19-18-31-22-6-4-3-5-7-22/h3-17H,2,18-19H2,1H3,(H2,27,28,29,33)/b17-10+
InChIKeyQIVWGDNQZUONFE-LICLKQGHSA-N
MW462.57 g/mol
LogP5.07
Rot. Bonds10

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

(E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 17227509) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
PubChem CID17227509
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name(E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(OCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N2O4S/c1-2-30-23-13-8-20(9-14-23)10-17-25(29)28-26(33)27-21-11-15-24(16-12-21)32-19-18-31-22-6-4-3-5-7-22/h3-17H,2,18-19H2,1H3,(H2,27,28,29,33)/b17-10+
InChIKeyQIVWGDNQZUONFE-LICLKQGHSA-N
XLogP5.07
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920816
N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 4939482
(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
4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide
CID 17234577
(E)-3-(4-ethoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 17227329
(E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 19628831
3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide
CID 4947645
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4958307
(E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide
CID 17187257
(E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
CID 17227449
(E)-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 17137826

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide (CID 17227509) is (E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide is CCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(OCCOc3ccccc3)cc2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is QIVWGDNQZUONFE-LICLKQGHSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-2-30-23-13-8-20(9-14-23)10-17-25(29)28-26(33)27-21-11-15-24(16-12-21)32-19-18-31-22-6-4-3-5-7-22/h3-17H,2,18-19H2,1H3,(H2,27,28,29,33)/b17-10+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 462.57 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17227509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).