[(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea

C14H17N5OS — CID 27735780

IUPAC[(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea
SMILESCC/C(=N\NC(N)=S)[C@@H]1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C14H17N5OS/c1-3-11(16-17-14(15)21)12-9(2)18-19(13(12)20)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H3,15,17,21)/b16-11+/t12-/m1/s1
InChIKeyOTSSMGDBYOBPRY-PILJQMSFSA-N
MW303.39 g/mol
LogP1.62
Rot. Bonds4

About [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea

[(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea (PubChem CID 27735780) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea
PubChem CID27735780
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name[(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea
SMILESCC/C(=N\NC(N)=S)[C@@H]1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C14H17N5OS/c1-3-11(16-17-14(15)21)12-9(2)18-19(13(12)20)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H3,15,17,21)/b16-11+/t12-/m1/s1
InChIKeyOTSSMGDBYOBPRY-PILJQMSFSA-N
XLogP1.62
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.62
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'}

Analyze [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea?
The IUPAC name of [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea (CID 27735780) is [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea.
What is the SMILES notation for [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea?
The canonical SMILES for [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea is CC/C(=N\NC(N)=S)[C@@H]1C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea?
The InChIKey is OTSSMGDBYOBPRY-PILJQMSFSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-3-11(16-17-14(15)21)12-9(2)18-19(13(12)20)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H3,15,17,21)/b16-11+/t12-/m1/s1.
What are the key properties of [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea?
[(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea has a molecular weight of 303.39 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea is sourced from PubChem (CID 27735780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).