(1E)-1-(5-oxo-1-phenylpyrazolidin-3-ylidene)-3-phenylthiourea

C16H14N4OS — CID 135437500

IUPAC(1E)-1-(5-oxo-1-phenylpyrazolidin-3-ylidene)-3-phenylthiourea
SMILESO=C1C/C(=N\C(=S)Nc2ccccc2)NN1c1ccccc1
InChIInChI=1S/C16H14N4OS/c21-15-11-14(19-20(15)13-9-5-2-6-10-13)18-16(22)17-12-7-3-1-4-8-12/h1-10H,11H2,(H2,17,18,19,22)
InChIKeyMSXGPHHEQAFPIO-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.72
Rot. Bonds2

About (1E)-1-(5-oxo-1-phenylpyrazolidin-3-ylidene)-3-phenylthiourea

(1E)-1-(5-oxo-1-phenylpyrazolidin-3-ylidene)-3-phenylthiourea (PubChem CID 135437500) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is (1E)-1-(5-oxo-1-phenylpyrazolidin-3-ylidene)-3-phenylthiourea.

Molecular Properties

Compound Name(1E)-1-(5-oxo-1-phenylpyrazolidin-3-ylidene)-3-phenylthiourea
PubChem CID135437500
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name(1E)-1-(5-oxo-1-phenylpyrazolidin-3-ylidene)-3-phenylthiourea
SMILESO=C1C/C(=N\C(=S)Nc2ccccc2)NN1c1ccccc1
InChIInChI=1S/C16H14N4OS/c21-15-11-14(19-20(15)13-9-5-2-6-10-13)18-16(22)17-12-7-3-1-4-8-12/h1-10H,11H2,(H2,17,18,19,22)
InChIKeyMSXGPHHEQAFPIO-UHFFFAOYSA-N
XLogP2.72
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-butylimino-2-phenylpyrazolidin-3-one
CID 135497723
5-(4-cyclohexylphenyl)imino-2-phenylpyrazolidin-3-one
CID 135435874
1-(1-hydroxy-4-pyridinylidene)-3-phenylthiourea
CID 134114156
1-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-3-phenylthiourea
CID 27162453
1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea
CID 749063
1-(3,5-dimethyl-1,3-thiazolidin-2-ylidene)-3-phenylthiourea
CID 3310757
(1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea
CID 88785803
(1Z)-1-[1-(2-oxopropyl)pyrrolidin-2-ylidene]-3-phenylthiourea
CID 21203743
4-oxo-N,1,2-triphenylazetidine-2-carboxamide
CID 4564262
(1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea
CID 5400558
5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide
CID 3897079
1-[anilino(phenyl)methylidene]-3-phenylthiourea
CID 2853502

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(5-oxo-1-phenylpyrazolidin-3-ylidene)-3-phenylthiourea?
The IUPAC name of (1E)-1-(5-oxo-1-phenylpyrazolidin-3-ylidene)-3-phenylthiourea (CID 135437500) is (1E)-1-(5-oxo-1-phenylpyrazolidin-3-ylidene)-3-phenylthiourea.
What is the SMILES notation for (1E)-1-(5-oxo-1-phenylpyrazolidin-3-ylidene)-3-phenylthiourea?
The canonical SMILES for (1E)-1-(5-oxo-1-phenylpyrazolidin-3-ylidene)-3-phenylthiourea is O=C1C/C(=N\C(=S)Nc2ccccc2)NN1c1ccccc1.
What is the InChIKey of (1E)-1-(5-oxo-1-phenylpyrazolidin-3-ylidene)-3-phenylthiourea?
The InChIKey is MSXGPHHEQAFPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c21-15-11-14(19-20(15)13-9-5-2-6-10-13)18-16(22)17-12-7-3-1-4-8-12/h1-10H,11H2,(H2,17,18,19,22).
What are the key properties of (1E)-1-(5-oxo-1-phenylpyrazolidin-3-ylidene)-3-phenylthiourea?
(1E)-1-(5-oxo-1-phenylpyrazolidin-3-ylidene)-3-phenylthiourea has a molecular weight of 310.38 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(5-oxo-1-phenylpyrazolidin-3-ylidene)-3-phenylthiourea is sourced from PubChem (CID 135437500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).