(1E)-1-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-benzylthiourea

C24H20N2O2S — CID 135442850

IUPAC(1E)-1-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-benzylthiourea
SMILESO=C(C(/C=N/C(=S)NCc1ccccc1)=C(\O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20N2O2S/c27-22(19-12-6-2-7-13-19)21(23(28)20-14-8-3-9-15-20)17-26-24(29)25-16-18-10-4-1-5-11-18/h1-15,17,27H,16H2,(H,25,29)/b22-21-,26-17+
InChIKeyYFCGAMKQHIHABE-GZHVDYRCSA-N
MW400.50 g/mol
LogP4.98
Rot. Bonds6

About (1E)-1-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-benzylthiourea

(1E)-1-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-benzylthiourea (PubChem CID 135442850) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is (1E)-1-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-benzylthiourea.

Molecular Properties

Compound Name(1E)-1-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-benzylthiourea
PubChem CID135442850
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name(1E)-1-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-benzylthiourea
SMILESO=C(C(/C=N/C(=S)NCc1ccccc1)=C(\O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20N2O2S/c27-22(19-12-6-2-7-13-19)21(23(28)20-14-8-3-9-15-20)17-26-24(29)25-16-18-10-4-1-5-11-18/h1-15,17,27H,16H2,(H,25,29)/b22-21-,26-17+
InChIKeyYFCGAMKQHIHABE-GZHVDYRCSA-N
XLogP4.98
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(benzylcarbamothioyl)benzamide
CID 700976
(Z)-3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-1,3-diphenylprop-2-en-1-one
CID 135733094
(3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea
CID 135442840
ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate
CID 135441648
N-benzylpyridine-3-carboxamide chloride
CID 21204170
benzylcarbamothioylsulfanyl N-benzylcarbamodithioate
CID 57324056
(1Z)-1-[anilino(phenyl)methylidene]-3-(pyridin-3-ylmethyl)thiourea
CID 57325851
(1E)-1-[anilino(phenyl)methylidene]-3-(pyridin-3-ylmethyl)thiourea
CID 140779029
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-2-oxo-2-phenylacetamide
CID 139864247
1-(3-acetylphenyl)-3-benzylthiourea
CID 839523
(2Z)-N-benzyl-2-hydroxyimino-2-phenylacetamide
CID 6401232

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-benzylthiourea?
The IUPAC name of (1E)-1-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-benzylthiourea (CID 135442850) is (1E)-1-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-benzylthiourea.
What is the SMILES notation for (1E)-1-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-benzylthiourea?
The canonical SMILES for (1E)-1-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-benzylthiourea is O=C(C(/C=N/C(=S)NCc1ccccc1)=C(\O)c1ccccc1)c1ccccc1.
What is the InChIKey of (1E)-1-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-benzylthiourea?
The InChIKey is YFCGAMKQHIHABE-GZHVDYRCSA-N. The full InChI is InChI=1S/C24H20N2O2S/c27-22(19-12-6-2-7-13-19)21(23(28)20-14-8-3-9-15-20)17-26-24(29)25-16-18-10-4-1-5-11-18/h1-15,17,27H,16H2,(H,25,29)/b22-21-,26-17+.
What are the key properties of (1E)-1-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-benzylthiourea?
(1E)-1-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-benzylthiourea has a molecular weight of 400.50 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-benzylthiourea is sourced from PubChem (CID 135442850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).