1-[(Z)-(4-hydroxy-3,4-diphenylcyclopent-2-en-1-ylidene)amino]-3-phenylthiourea

C24H21N3OS — CID 21240951

IUPAC1-[(Z)-(4-hydroxy-3,4-diphenylcyclopent-2-en-1-ylidene)amino]-3-phenylthiourea
SMILESOC1(c2ccccc2)C/C(=N/NC(=S)Nc2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C24H21N3OS/c28-24(19-12-6-2-7-13-19)17-21(16-22(24)18-10-4-1-5-11-18)26-27-23(29)25-20-14-8-3-9-15-20/h1-16,28H,17H2,(H2,25,27,29)/b26-21+
InChIKeyCHZPNYMAQPLTKN-YYADALCUSA-N
MW399.52 g/mol
LogP4.70
Rot. Bonds4

About 1-[(Z)-(4-hydroxy-3,4-diphenylcyclopent-2-en-1-ylidene)amino]-3-phenylthiourea

1-[(Z)-(4-hydroxy-3,4-diphenylcyclopent-2-en-1-ylidene)amino]-3-phenylthiourea (PubChem CID 21240951) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[(Z)-(4-hydroxy-3,4-diphenylcyclopent-2-en-1-ylidene)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(Z)-(4-hydroxy-3,4-diphenylcyclopent-2-en-1-ylidene)amino]-3-phenylthiourea
PubChem CID21240951
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name1-[(Z)-(4-hydroxy-3,4-diphenylcyclopent-2-en-1-ylidene)amino]-3-phenylthiourea
SMILESOC1(c2ccccc2)C/C(=N/NC(=S)Nc2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C24H21N3OS/c28-24(19-12-6-2-7-13-19)17-21(16-22(24)18-10-4-1-5-11-18)26-27-23(29)25-20-14-8-3-9-15-20/h1-16,28H,17H2,(H2,25,27,29)/b26-21+
InChIKeyCHZPNYMAQPLTKN-YYADALCUSA-N
XLogP4.70
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4-hydroxy-3,4-diphenylcyclopent-2-en-1-ylidene)amino]-3-phenylthiourea?
The IUPAC name of 1-[(Z)-(4-hydroxy-3,4-diphenylcyclopent-2-en-1-ylidene)amino]-3-phenylthiourea (CID 21240951) is 1-[(Z)-(4-hydroxy-3,4-diphenylcyclopent-2-en-1-ylidene)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(Z)-(4-hydroxy-3,4-diphenylcyclopent-2-en-1-ylidene)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(Z)-(4-hydroxy-3,4-diphenylcyclopent-2-en-1-ylidene)amino]-3-phenylthiourea is OC1(c2ccccc2)C/C(=N/NC(=S)Nc2ccccc2)C=C1c1ccccc1.
What is the InChIKey of 1-[(Z)-(4-hydroxy-3,4-diphenylcyclopent-2-en-1-ylidene)amino]-3-phenylthiourea?
The InChIKey is CHZPNYMAQPLTKN-YYADALCUSA-N. The full InChI is InChI=1S/C24H21N3OS/c28-24(19-12-6-2-7-13-19)17-21(16-22(24)18-10-4-1-5-11-18)26-27-23(29)25-20-14-8-3-9-15-20/h1-16,28H,17H2,(H2,25,27,29)/b26-21+.
What are the key properties of 1-[(Z)-(4-hydroxy-3,4-diphenylcyclopent-2-en-1-ylidene)amino]-3-phenylthiourea?
1-[(Z)-(4-hydroxy-3,4-diphenylcyclopent-2-en-1-ylidene)amino]-3-phenylthiourea has a molecular weight of 399.52 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-hydroxy-3,4-diphenylcyclopent-2-en-1-ylidene)amino]-3-phenylthiourea is sourced from PubChem (CID 21240951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).