1-[cyano(phenyl)methyl]-3-(4-fluorophenyl)urea

C15H12FN3O — CID 60706067

IUPAC1-[cyano(phenyl)methyl]-3-(4-fluorophenyl)urea
SMILESN#CC(NC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C15H12FN3O/c16-12-6-8-13(9-7-12)18-15(20)19-14(10-17)11-4-2-1-3-5-11/h1-9,14H,(H2,18,19,20)
InChIKeyZZAVULDBSKDLBQ-UHFFFAOYSA-N
MW269.28 g/mol
LogP3.21
Rot. Bonds3

About 1-[cyano(phenyl)methyl]-3-(4-fluorophenyl)urea

1-[cyano(phenyl)methyl]-3-(4-fluorophenyl)urea (PubChem CID 60706067) has the molecular formula C15H12FN3O and a molecular weight of 269.28 g/mol. Its IUPAC name is 1-[cyano(phenyl)methyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[cyano(phenyl)methyl]-3-(4-fluorophenyl)urea
PubChem CID60706067
Molecular FormulaC15H12FN3O
Molecular Weight269.28 g/mol
Exact Mass269.10
IUPAC Name1-[cyano(phenyl)methyl]-3-(4-fluorophenyl)urea
SMILESN#CC(NC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C15H12FN3O/c16-12-6-8-13(9-7-12)18-15(20)19-14(10-17)11-4-2-1-3-5-11/h1-9,14H,(H2,18,19,20)
InChIKeyZZAVULDBSKDLBQ-UHFFFAOYSA-N
XLogP3.21
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[cyano(phenyl)methyl]-3-methylurea
CID 86162991
N-[cyano-(4-fluorophenyl)methyl]benzamide
CID 78631246
[(R)-cyano(phenyl)methyl]carbamic acid
CID 90107575
(2S)-2-[(4-fluorophenyl)carbamoylamino]-N-hydroxy-2-phenylacetamide
CID 71455830
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylurea
CID 27868374
(E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 9246098
N-(4-fluorophenyl)-2-(phenylcarbamoylamino)propanamide
CID 51148415
N-[cyano(phenyl)methyl]-2-fluoro-6-hydroxybenzamide
CID 104919730
1-(benzylideneamino)-3-[cyano(phenyl)methyl]urea
CID 155292911
1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea
CID 62089411
(3R)-3-[(4-fluorophenyl)carbamoylamino]-N,N-dimethyl-3-phenylpropanamide
CID 94782805
(2R)-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
CID 20848024

Frequently Asked Questions

What is the IUPAC name of 1-[cyano(phenyl)methyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[cyano(phenyl)methyl]-3-(4-fluorophenyl)urea (CID 60706067) is 1-[cyano(phenyl)methyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[cyano(phenyl)methyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[cyano(phenyl)methyl]-3-(4-fluorophenyl)urea is N#CC(NC(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 1-[cyano(phenyl)methyl]-3-(4-fluorophenyl)urea?
The InChIKey is ZZAVULDBSKDLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O/c16-12-6-8-13(9-7-12)18-15(20)19-14(10-17)11-4-2-1-3-5-11/h1-9,14H,(H2,18,19,20).
What are the key properties of 1-[cyano(phenyl)methyl]-3-(4-fluorophenyl)urea?
1-[cyano(phenyl)methyl]-3-(4-fluorophenyl)urea has a molecular weight of 269.28 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyano(phenyl)methyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 60706067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).