(E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide

C20H22N2O3S — CID 19628831

IUPAC(E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide
SMILESCCOCCOc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C20H22N2O3S/c1-2-24-13-14-25-18-10-6-9-17(15-18)21-20(26)22-19(23)12-11-16-7-4-3-5-8-16/h3-12,15H,2,13-14H2,1H3,(H2,21,22,23,26)/b12-11+
InChIKeyQUYICFNAPHGTPT-VAWYXSNFSA-N
MW370.47 g/mol
LogP3.63
Rot. Bonds8

About (E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 19628831) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide
PubChem CID19628831
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide
SMILESCCOCCOc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C20H22N2O3S/c1-2-24-13-14-25-18-10-6-9-17(15-18)21-20(26)22-19(23)12-11-16-7-4-3-5-8-16/h3-12,15H,2,13-14H2,1H3,(H2,21,22,23,26)/b12-11+
InChIKeyQUYICFNAPHGTPT-VAWYXSNFSA-N
XLogP3.63
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.63
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-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17142289
(E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide
CID 17227534
(E)-N-[3-(2-ethoxyethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227161
ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17123685
(E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17227509
2-(2-ethoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123746
(E)-N-(3-butoxyphenyl)-3-phenylprop-2-enamide
CID 17094994
(E)-3-(4-chlorophenyl)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17195817
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
(E)-3-(3,4-dimethoxyphenyl)-N-[(3-propoxyphenyl)carbamothioyl]prop-2-enamide
CID 54788566
(E)-3-(2-chlorophenyl)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17169990
(E)-N-[(3-ethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17098369

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide (CID 19628831) is (E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide is CCOCCOc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of (E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is QUYICFNAPHGTPT-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-2-24-13-14-25-18-10-6-9-17(15-18)21-20(26)22-19(23)12-11-16-7-4-3-5-8-16/h3-12,15H,2,13-14H2,1H3,(H2,21,22,23,26)/b12-11+.
What are the key properties of (E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 370.47 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 19628831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).