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

C21H17N5OS — CID 56727062

IUPAC1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)Nc1ccccc1
InChIInChI=1S/C21H17N5OS/c27-21(23-17-8-3-1-4-9-17)24-22-14-16-15-26(18-10-5-2-6-11-18)25-20(16)19-12-7-13-28-19/h1-15H,(H2,23,24,27)/b22-14+
InChIKeyAFXWGLANZOLTKA-HYARGMPZSA-N
MW387.47 g/mol
LogP4.76
Rot. Bonds5

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

1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea (PubChem CID 56727062) has the molecular formula C21H17N5OS and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea.

Molecular Properties

Compound Name1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea
PubChem CID56727062
Molecular FormulaC21H17N5OS
Molecular Weight387.47 g/mol
Exact Mass387.12
IUPAC Name1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)Nc1ccccc1
InChIInChI=1S/C21H17N5OS/c27-21(23-17-8-3-1-4-9-17)24-22-14-16-15-26(18-10-5-2-6-11-18)25-20(16)19-12-7-13-28-19/h1-15H,(H2,23,24,27)/b22-14+
InChIKeyAFXWGLANZOLTKA-HYARGMPZSA-N
XLogP4.76
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 54.76
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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Related Compounds

N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]furan-2-carboxamide
CID 1285189
4-fluoro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 6180975
3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate
CID 7417340
3-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]propanamide
CID 1283174
2-bromo-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 5151763
2-amino-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 21370941
1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea
CID 2330355
2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 126372269
5-[2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 71952798
2-(2-methoxyanilino)-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]acetamide
CID 4641601
2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline
CID 4555305
1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2391067

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea?
The IUPAC name of 1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea (CID 56727062) is 1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea.
What is the SMILES notation for 1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea?
The canonical SMILES for 1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea is O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea?
The InChIKey is AFXWGLANZOLTKA-HYARGMPZSA-N. The full InChI is InChI=1S/C21H17N5OS/c27-21(23-17-8-3-1-4-9-17)24-22-14-16-15-26(18-10-5-2-6-11-18)25-20(16)19-12-7-13-28-19/h1-15H,(H2,23,24,27)/b22-14+.
What are the key properties of 1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea?
1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea has a molecular weight of 387.47 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea is sourced from PubChem (CID 56727062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).