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

C24H21ClN2O3S — CID 17195806

IUPAC(E)-3-(4-chlorophenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccccc1OCCOc1ccccc1
InChIInChI=1S/C24H21ClN2O3S/c25-19-13-10-18(11-14-19)12-15-23(28)27-24(31)26-21-8-4-5-9-22(21)30-17-16-29-20-6-2-1-3-7-20/h1-15H,16-17H2,(H2,26,27,28,31)/b15-12+
InChIKeyAYMBMZUERDVSOO-NTCAYCPXSA-N
MW452.96 g/mol
LogP5.32
Rot. Bonds8

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

(E)-3-(4-chlorophenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 17195806) has the molecular formula C24H21ClN2O3S and a molecular weight of 452.96 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
PubChem CID17195806
Molecular FormulaC24H21ClN2O3S
Molecular Weight452.96 g/mol
Exact Mass452.10
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccccc1OCCOc1ccccc1
InChIInChI=1S/C24H21ClN2O3S/c25-19-13-10-18(11-14-19)12-15-23(28)27-24(31)26-21-8-4-5-9-22(21)30-17-16-29-20-6-2-1-3-7-20/h1-15H,16-17H2,(H2,26,27,28,31)/b15-12+
InChIKeyAYMBMZUERDVSOO-NTCAYCPXSA-N
XLogP5.32
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 55.32
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

3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 884280
(E)-3-(4-chlorophenyl)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17195817
ethyl (E)-4-oxo-4-[[2-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17131049
(E)-3-(4-chlorophenyl)-N-[3-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 17195517
N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131025
(E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17227509
(E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17074370
(E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
CID 18823213
4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid
CID 68690016
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345426
N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 920789
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide (CID 17195806) is (E)-3-(4-chlorophenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccccc1OCCOc1ccccc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is AYMBMZUERDVSOO-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H21ClN2O3S/c25-19-13-10-18(11-14-19)12-15-23(28)27-24(31)26-21-8-4-5-9-22(21)30-17-16-29-20-6-2-1-3-7-20/h1-15H,16-17H2,(H2,26,27,28,31)/b15-12+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 452.96 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17195806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).