1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea

C12H12N4O — CID 135472531

IUPAC1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea
SMILESO=C(N/N=C/c1ccc[nH]1)Nc1ccccc1
InChIInChI=1S/C12H12N4O/c17-12(15-10-5-2-1-3-6-10)16-14-9-11-7-4-8-13-11/h1-9,13H,(H2,15,16,17)/b14-9+
InChIKeyNWTYISUZWFHEEV-NTEUORMPSA-N
MW228.26 g/mol
LogP2.17
Rot. Bonds3

About 1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea

1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea (PubChem CID 135472531) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is 1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea.

Molecular Properties

Compound Name1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea
PubChem CID135472531
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea
SMILESO=C(N/N=C/c1ccc[nH]1)Nc1ccccc1
InChIInChI=1S/C12H12N4O/c17-12(15-10-5-2-1-3-6-10)16-14-9-11-7-4-8-13-11/h1-9,13H,(H2,15,16,17)/b14-9+
InChIKeyNWTYISUZWFHEEV-NTEUORMPSA-N
XLogP2.17
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
CID 6810304
Hydrazinecarbothioamide, N-phenyl-2-(1H-pyrrol-2-ylmethylene)-
CID 135560366
N1-phenyl-2-[imino(2-pyridyl)methyl]hydrazine-1-carboxamide
CID 9580416
[(E)-[(1H-pyrrol-2-yl)methylidene]amino]thiourea
CID 135431245
Hydrazinecarbothioamide, 2-((1-methyl-1H-pyrrol-2-yl)methylene)-N-phenyl-
CID 9578462
3-(pyridin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 136063976
2-Pyridylformaldehyde semicarbazone
CID 9576645
N-(pyrrol-2-ylidenemethyl)aniline
CID 261905
Hydrazinecarbothioamide, 2-[1-(1H-pyrrol-2-yl)ethylidene]-
CID 135485435
2-Acetylpyridine semicarbazone
CID 9577136
Acetamide, N-[4-[(E)-(1H-pyrrol-2-ylmethylene)amino]phenyl]-
CID 781186
1-[(1-Methylpyrrol-2-yl)methyl]-3-phenylurea
CID 4564328

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea?
The IUPAC name of 1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea (CID 135472531) is 1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea.
What is the SMILES notation for 1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea?
The canonical SMILES for 1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea is O=C(N/N=C/c1ccc[nH]1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea?
The InChIKey is NWTYISUZWFHEEV-NTEUORMPSA-N. The full InChI is InChI=1S/C12H12N4O/c17-12(15-10-5-2-1-3-6-10)16-14-9-11-7-4-8-13-11/h1-9,13H,(H2,15,16,17)/b14-9+.
What are the key properties of 1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea?
1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea has a molecular weight of 228.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea is sourced from PubChem (CID 135472531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).