1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea

C15H15FN4O — CID 107654630

IUPAC1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea
SMILES[H]/N=C(\N)c1cc(NC(=O)NCc2ccccc2)ccc1F
InChIInChI=1S/C15H15FN4O/c16-13-7-6-11(8-12(13)14(17)18)20-15(21)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,17,18)(H2,19,20,21)
InChIKeyIWXIFCRBBAOJMT-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.43
Rot. Bonds4

About 1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea

1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea (PubChem CID 107654630) has the molecular formula C15H15FN4O and a molecular weight of 286.31 g/mol. Its IUPAC name is 1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea
PubChem CID107654630
Molecular FormulaC15H15FN4O
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea
SMILES[H]/N=C(\N)c1cc(NC(=O)NCc2ccccc2)ccc1F
InChIInChI=1S/C15H15FN4O/c16-13-7-6-11(8-12(13)14(17)18)20-15(21)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,17,18)(H2,19,20,21)
InChIKeyIWXIFCRBBAOJMT-UHFFFAOYSA-N
XLogP2.43
TPSA91.00 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(4-carbamimidoyl-1H-pyrazol-5-yl)urea
CID 136745371
2-fluoro-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61196451
2-fluoro-5-[[2-(hydroxymethyl)phenyl]methylcarbamoylamino]benzamide
CID 51102571
2-fluoro-5-(furan-3-ylmethylcarbamoylamino)benzamide
CID 47039415
acetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea
CID 155858791
2-fluoro-5-[(4-fluorophenyl)methylcarbamoylamino]-N-methylbenzamide
CID 49285412
5-[(2-amino-2-oxoethyl)carbamoylamino]-2-fluorobenzoic acid
CID 61187824
2-fluoro-5-(pyridin-2-ylmethylcarbamoylamino)benzoic acid
CID 61191402
1-(4-anilinophenyl)-3-benzylurea
CID 24664594
1-[3-(3-aminopropyl)phenyl]-3-benzylurea
CID 107654561
1-(3,4-difluorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47194938
1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
CID 135293249

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea?
The IUPAC name of 1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea (CID 107654630) is 1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea.
What is the SMILES notation for 1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea?
The canonical SMILES for 1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea is [H]/N=C(\N)c1cc(NC(=O)NCc2ccccc2)ccc1F.
What is the InChIKey of 1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea?
The InChIKey is IWXIFCRBBAOJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O/c16-13-7-6-11(8-12(13)14(17)18)20-15(21)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,17,18)(H2,19,20,21).
What are the key properties of 1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea?
1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea has a molecular weight of 286.31 g/mol, XLogP of 2.43, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea is sourced from PubChem (CID 107654630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).