[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea

C15H13N5OS — CID 6904022

IUPAC[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea
SMILESNC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C15H13N5OS/c16-15(21)18-17-9-11-10-20(12-5-2-1-3-6-12)19-14(11)13-7-4-8-22-13/h1-10H,(H3,16,18,21)/b17-9+
InChIKeyNSNPXGFMHLLSPO-RQZCQDPDSA-N
MW311.37 g/mol
LogP2.60
Rot. Bonds4

About [(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea

[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea (PubChem CID 6904022) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is [(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea
PubChem CID6904022
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea
SMILESNC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C15H13N5OS/c16-15(21)18-17-9-11-10-20(12-5-2-1-3-6-12)19-14(11)13-7-4-8-22-13/h1-10H,(H3,16,18,21)/b17-9+
InChIKeyNSNPXGFMHLLSPO-RQZCQDPDSA-N
XLogP2.60
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea?
The IUPAC name of [(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea (CID 6904022) is [(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea.
What is the SMILES notation for [(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea?
The canonical SMILES for [(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea is NC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of [(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea?
The InChIKey is NSNPXGFMHLLSPO-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H13N5OS/c16-15(21)18-17-9-11-10-20(12-5-2-1-3-6-12)19-14(11)13-7-4-8-22-13/h1-10H,(H3,16,18,21)/b17-9+.
What are the key properties of [(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea?
[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea has a molecular weight of 311.37 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea is sourced from PubChem (CID 6904022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).