[[N-(4-chlorophenyl)-C-pyridin-2-ylcarbonimidoyl]amino]urea

C13H12ClN5O — CID 175518383

IUPAC[[N-(4-chlorophenyl)-C-pyridin-2-ylcarbonimidoyl]amino]urea
SMILESNC(=O)NN/C(=N\c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C13H12ClN5O/c14-9-4-6-10(7-5-9)17-12(18-19-13(15)20)11-3-1-2-8-16-11/h1-8H,(H,17,18)(H3,15,19,20)
InChIKeyBPOIDNOAGGTUPM-UHFFFAOYSA-N
MW289.73 g/mol
LogP1.99
Rot. Bonds2

About [[N-(4-chlorophenyl)-C-pyridin-2-ylcarbonimidoyl]amino]urea

[[N-(4-chlorophenyl)-C-pyridin-2-ylcarbonimidoyl]amino]urea (PubChem CID 175518383) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is [[N-(4-chlorophenyl)-C-pyridin-2-ylcarbonimidoyl]amino]urea.

Molecular Properties

Compound Name[[N-(4-chlorophenyl)-C-pyridin-2-ylcarbonimidoyl]amino]urea
PubChem CID175518383
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name[[N-(4-chlorophenyl)-C-pyridin-2-ylcarbonimidoyl]amino]urea
SMILESNC(=O)NN/C(=N\c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C13H12ClN5O/c14-9-4-6-10(7-5-9)17-12(18-19-13(15)20)11-3-1-2-8-16-11/h1-8H,(H,17,18)(H3,15,19,20)
InChIKeyBPOIDNOAGGTUPM-UHFFFAOYSA-N
XLogP1.99
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [[N-(4-chlorophenyl)-C-pyridin-2-ylcarbonimidoyl]amino]urea?
The IUPAC name of [[N-(4-chlorophenyl)-C-pyridin-2-ylcarbonimidoyl]amino]urea (CID 175518383) is [[N-(4-chlorophenyl)-C-pyridin-2-ylcarbonimidoyl]amino]urea.
What is the SMILES notation for [[N-(4-chlorophenyl)-C-pyridin-2-ylcarbonimidoyl]amino]urea?
The canonical SMILES for [[N-(4-chlorophenyl)-C-pyridin-2-ylcarbonimidoyl]amino]urea is NC(=O)NN/C(=N\c1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of [[N-(4-chlorophenyl)-C-pyridin-2-ylcarbonimidoyl]amino]urea?
The InChIKey is BPOIDNOAGGTUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c14-9-4-6-10(7-5-9)17-12(18-19-13(15)20)11-3-1-2-8-16-11/h1-8H,(H,17,18)(H3,15,19,20).
What are the key properties of [[N-(4-chlorophenyl)-C-pyridin-2-ylcarbonimidoyl]amino]urea?
[[N-(4-chlorophenyl)-C-pyridin-2-ylcarbonimidoyl]amino]urea has a molecular weight of 289.73 g/mol, XLogP of 1.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[N-(4-chlorophenyl)-C-pyridin-2-ylcarbonimidoyl]amino]urea is sourced from PubChem (CID 175518383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).