1-(3-chloro-4-fluorophenyl)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]urea

C14H12ClFN4O2 — CID 142695388

IUPAC1-(3-chloro-4-fluorophenyl)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]urea
SMILESNC(=NO)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C14H12ClFN4O2/c15-11-7-10(5-6-12(11)16)19-14(21)18-9-3-1-8(2-4-9)13(17)20-22/h1-7,22H,(H2,17,20)(H2,18,19,21)
InChIKeyXZIXYQBVQAUCSH-UHFFFAOYSA-N
MW322.73 g/mol
LogP3.22
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]urea

1-(3-chloro-4-fluorophenyl)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]urea (PubChem CID 142695388) has the molecular formula C14H12ClFN4O2 and a molecular weight of 322.73 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]urea
PubChem CID142695388
Molecular FormulaC14H12ClFN4O2
Molecular Weight322.73 g/mol
Exact Mass322.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]urea
SMILESNC(=NO)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C14H12ClFN4O2/c15-11-7-10(5-6-12(11)16)19-14(21)18-9-3-1-8(2-4-9)13(17)20-22/h1-7,22H,(H2,17,20)(H2,18,19,21)
InChIKeyXZIXYQBVQAUCSH-UHFFFAOYSA-N
XLogP3.22
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.73
LogP ≤ 53.22
H-Bond Donors ≤ 54
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3-chloro-4-fluorophenyl)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]urea (CID 142695388) is 1-(3-chloro-4-fluorophenyl)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]urea is NC(=NO)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]urea?
The InChIKey is XZIXYQBVQAUCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4O2/c15-11-7-10(5-6-12(11)16)19-14(21)18-9-3-1-8(2-4-9)13(17)20-22/h1-7,22H,(H2,17,20)(H2,18,19,21).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]urea has a molecular weight of 322.73 g/mol, XLogP of 3.22, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]urea is sourced from PubChem (CID 142695388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).