(E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide

C24H22N2O2S — CID 17142289

IUPAC(E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C24H22N2O2S/c27-23(15-14-19-8-3-1-4-9-19)26-24(29)25-21-12-7-13-22(18-21)28-17-16-20-10-5-2-6-11-20/h1-15,18H,16-17H2,(H2,25,26,27,29)/b15-14+
InChIKeyFEQCCABBHRNFFQ-CCEZHUSRSA-N
MW402.52 g/mol
LogP4.83
Rot. Bonds7

About (E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide

(E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 17142289) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is (E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide
PubChem CID17142289
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name(E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C24H22N2O2S/c27-23(15-14-19-8-3-1-4-9-19)26-24(29)25-21-12-7-13-22(18-21)28-17-16-20-10-5-2-6-11-20/h1-15,18H,16-17H2,(H2,25,26,27,29)/b15-14+
InChIKeyFEQCCABBHRNFFQ-CCEZHUSRSA-N
XLogP4.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chlorophenyl)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17195817
(E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 19628831
2-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142302
2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 174481521
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
(E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide
CID 17227534
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
2-(4-methoxyphenyl)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142296
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 54788707
N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide
CID 142433214
(E)-N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide
CID 135337273

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide (CID 17142289) is (E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(OCCc2ccccc2)c1.
What is the InChIKey of (E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is FEQCCABBHRNFFQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H22N2O2S/c27-23(15-14-19-8-3-1-4-9-19)26-24(29)25-21-12-7-13-22(18-21)28-17-16-20-10-5-2-6-11-20/h1-15,18H,16-17H2,(H2,25,26,27,29)/b15-14+.
What are the key properties of (E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 402.52 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17142289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).