1-phenyl-3-(1H-pyrrol-2-ylmethylideneamino)urea

C12H12N4O — CID 781183

IUPAC1-phenyl-3-(1H-pyrrol-2-ylmethylideneamino)urea
SMILESO=C(NN=Cc1ccc[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)
InChIKeyNWTYISUZWFHEEV-UHFFFAOYSA-N
MW228.26 g/mol
LogP2.17
Rot. Bonds3

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

1-phenyl-3-(1H-pyrrol-2-ylmethylideneamino)urea (PubChem CID 781183) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is 1-phenyl-3-(1H-pyrrol-2-ylmethylideneamino)urea.

Molecular Properties

Compound Name1-phenyl-3-(1H-pyrrol-2-ylmethylideneamino)urea
PubChem CID781183
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name1-phenyl-3-(1H-pyrrol-2-ylmethylideneamino)urea
SMILESO=C(NN=Cc1ccc[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)
InChIKeyNWTYISUZWFHEEV-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(1H-pyrrol-2-ylmethylideneamino)urea?
The IUPAC name of 1-phenyl-3-(1H-pyrrol-2-ylmethylideneamino)urea (CID 781183) is 1-phenyl-3-(1H-pyrrol-2-ylmethylideneamino)urea.
What is the SMILES notation for 1-phenyl-3-(1H-pyrrol-2-ylmethylideneamino)urea?
The canonical SMILES for 1-phenyl-3-(1H-pyrrol-2-ylmethylideneamino)urea is O=C(NN=Cc1ccc[nH]1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-(1H-pyrrol-2-ylmethylideneamino)urea?
The InChIKey is NWTYISUZWFHEEV-UHFFFAOYSA-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).
What are the key properties of 1-phenyl-3-(1H-pyrrol-2-ylmethylideneamino)urea?
1-phenyl-3-(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-(1H-pyrrol-2-ylmethylideneamino)urea is sourced from PubChem (CID 781183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).