1-[(E)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-phenylthiourea

C24H21N5OS — CID 6016789

IUPAC1-[(E)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-phenylthiourea
SMILESCC1=NN(c2ccccc2)C(=O)C1/C(=N\NC(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N5OS/c1-17-21(23(30)29(28-17)20-15-9-4-10-16-20)22(18-11-5-2-6-12-18)26-27-24(31)25-19-13-7-3-8-14-19/h2-16,21H,1H3,(H2,25,27,31)/b26-22-
InChIKeyZYNZKQXPWWRSLX-ROMGYVFFSA-N
MW427.53 g/mol
LogP4.42
Rot. Bonds5

About 1-[(E)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-phenylthiourea

1-[(E)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-phenylthiourea (PubChem CID 6016789) has the molecular formula C24H21N5OS and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-[(E)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-phenylthiourea
PubChem CID6016789
Molecular FormulaC24H21N5OS
Molecular Weight427.53 g/mol
Exact Mass427.15
IUPAC Name1-[(E)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-phenylthiourea
SMILESCC1=NN(c2ccccc2)C(=O)C1/C(=N\NC(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N5OS/c1-17-21(23(30)29(28-17)20-15-9-4-10-16-20)22(18-11-5-2-6-12-18)26-27-24(31)25-19-13-7-3-8-14-19/h2-16,21H,1H3,(H2,25,27,31)/b26-22-
InChIKeyZYNZKQXPWWRSLX-ROMGYVFFSA-N
XLogP4.42
TPSA69.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(E)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-phenylthiourea (CID 6016789) is 1-[(E)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-phenylthiourea is CC1=NN(c2ccccc2)C(=O)C1/C(=N\NC(=S)Nc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(E)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-phenylthiourea?
The InChIKey is ZYNZKQXPWWRSLX-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H21N5OS/c1-17-21(23(30)29(28-17)20-15-9-4-10-16-20)22(18-11-5-2-6-12-18)26-27-24(31)25-19-13-7-3-8-14-19/h2-16,21H,1H3,(H2,25,27,31)/b26-22-.
What are the key properties of 1-[(E)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-phenylthiourea?
1-[(E)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-phenylthiourea has a molecular weight of 427.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-phenylthiourea is sourced from PubChem (CID 6016789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).