[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea

C9H14N4O — CID 50853959

IUPAC[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea
SMILESCC(C)n1ccc(/C=N\NC(N)=O)c1
InChIInChI=1S/C9H14N4O/c1-7(2)13-4-3-8(6-13)5-11-12-9(10)14/h3-7H,1-2H3,(H3,10,12,14)/b11-5-
InChIKeyXJMOHYSBTLQFDW-WZUFQYTHSA-N
MW194.24 g/mol
LogP1.07
Rot. Bonds3

About [(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea

[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea (PubChem CID 50853959) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is [(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea.

Molecular Properties

Compound Name[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea
PubChem CID50853959
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea
SMILESCC(C)n1ccc(/C=N\NC(N)=O)c1
InChIInChI=1S/C9H14N4O/c1-7(2)13-4-3-8(6-13)5-11-12-9(10)14/h3-7H,1-2H3,(H3,10,12,14)/b11-5-
InChIKeyXJMOHYSBTLQFDW-WZUFQYTHSA-N
XLogP1.07
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
CID 50854010
2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
CID 50854012
N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50853757
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
CID 50853902
2-[3-(dimethylamino)phenoxy]-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide
CID 50854027
[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methylideneamino]urea
CID 168533510
[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylideneamino]urea
CID 168532139
[(E)-benzylideneamino]urea
CID 6861419
[(Z)-(4-chlorophenyl)methylideneamino]urea
CID 6079769
[4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl]-trimethylazanium
CID 6864967
methyl 4-[(carbamoylhydrazinylidene)methyl]-1-methylpyrrole-2-carboxylate
CID 2741961
methyl 2-methyl-3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoate
CID 50854253

Frequently Asked Questions

What is the IUPAC name of [(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea?
The IUPAC name of [(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea (CID 50853959) is [(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea.
What is the SMILES notation for [(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea?
The canonical SMILES for [(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea is CC(C)n1ccc(/C=N\NC(N)=O)c1.
What is the InChIKey of [(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea?
The InChIKey is XJMOHYSBTLQFDW-WZUFQYTHSA-N. The full InChI is InChI=1S/C9H14N4O/c1-7(2)13-4-3-8(6-13)5-11-12-9(10)14/h3-7H,1-2H3,(H3,10,12,14)/b11-5-.
What are the key properties of [(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea?
[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea has a molecular weight of 194.24 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea is sourced from PubChem (CID 50853959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).