(1E)-1,3-bis(2-hydroxy-1,2-diphenylethylidene)thiourea

C29H24N2O2S — CID 176730840

IUPAC(1E)-1,3-bis(2-hydroxy-1,2-diphenylethylidene)thiourea
SMILESOC(C(=NC(=S)/N=C(\c1ccccc1)C(O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24N2O2S/c32-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)30-29(34)31-26(22-15-7-2-8-16-22)28(33)24-19-11-4-12-20-24/h1-20,27-28,32-33H/b30-25+,31-26?
InChIKeyZRFVWJJUHAACNG-ITEPZVJVSA-N
MW464.59 g/mol
LogP5.72
Rot. Bonds6

About (1E)-1,3-bis(2-hydroxy-1,2-diphenylethylidene)thiourea

(1E)-1,3-bis(2-hydroxy-1,2-diphenylethylidene)thiourea (PubChem CID 176730840) has the molecular formula C29H24N2O2S and a molecular weight of 464.59 g/mol. Its IUPAC name is (1E)-1,3-bis(2-hydroxy-1,2-diphenylethylidene)thiourea.

Molecular Properties

Compound Name(1E)-1,3-bis(2-hydroxy-1,2-diphenylethylidene)thiourea
PubChem CID176730840
Molecular FormulaC29H24N2O2S
Molecular Weight464.59 g/mol
Exact Mass464.16
IUPAC Name(1E)-1,3-bis(2-hydroxy-1,2-diphenylethylidene)thiourea
SMILESOC(C(=NC(=S)/N=C(\c1ccccc1)C(O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24N2O2S/c32-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)30-29(34)31-26(22-15-7-2-8-16-22)28(33)24-19-11-4-12-20-24/h1-20,27-28,32-33H/b30-25+,31-26?
InChIKeyZRFVWJJUHAACNG-ITEPZVJVSA-N
XLogP5.72
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1,3-bis(2-hydroxy-1,2-diphenylethylidene)thiourea?
The IUPAC name of (1E)-1,3-bis(2-hydroxy-1,2-diphenylethylidene)thiourea (CID 176730840) is (1E)-1,3-bis(2-hydroxy-1,2-diphenylethylidene)thiourea.
What is the SMILES notation for (1E)-1,3-bis(2-hydroxy-1,2-diphenylethylidene)thiourea?
The canonical SMILES for (1E)-1,3-bis(2-hydroxy-1,2-diphenylethylidene)thiourea is OC(C(=NC(=S)/N=C(\c1ccccc1)C(O)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (1E)-1,3-bis(2-hydroxy-1,2-diphenylethylidene)thiourea?
The InChIKey is ZRFVWJJUHAACNG-ITEPZVJVSA-N. The full InChI is InChI=1S/C29H24N2O2S/c32-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)30-29(34)31-26(22-15-7-2-8-16-22)28(33)24-19-11-4-12-20-24/h1-20,27-28,32-33H/b30-25+,31-26?.
What are the key properties of (1E)-1,3-bis(2-hydroxy-1,2-diphenylethylidene)thiourea?
(1E)-1,3-bis(2-hydroxy-1,2-diphenylethylidene)thiourea has a molecular weight of 464.59 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1,3-bis(2-hydroxy-1,2-diphenylethylidene)thiourea is sourced from PubChem (CID 176730840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).