1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea

C11H12FN3O — CID 62089411

IUPAC1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea
SMILESCC(CC#N)NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C11H12FN3O/c1-8(6-7-13)14-11(16)15-10-4-2-9(12)3-5-10/h2-5,8H,6H2,1H3,(H2,14,15,16)
InChIKeyWNJNCSPXHGUNOK-UHFFFAOYSA-N
MW221.24 g/mol
LogP2.25
Rot. Bonds3

About 1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea

1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea (PubChem CID 62089411) has the molecular formula C11H12FN3O and a molecular weight of 221.24 g/mol. Its IUPAC name is 1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea
PubChem CID62089411
Molecular FormulaC11H12FN3O
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea
SMILESCC(CC#N)NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C11H12FN3O/c1-8(6-7-13)14-11(16)15-10-4-2-9(12)3-5-10/h2-5,8H,6H2,1H3,(H2,14,15,16)
InChIKeyWNJNCSPXHGUNOK-UHFFFAOYSA-N
XLogP2.25
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyano-N-(4-fluorophenyl)-2-methylpropanamide
CID 82112843
1-(4-fluorophenyl)-3-(4-hydroxypentan-2-yl)urea
CID 113376612
1-(1-cyanopropan-2-yl)-3-(4-fluoro-2-iodophenyl)urea
CID 86816687
1-[(2R)-1-cyanopropan-2-yl]-3-(4-fluoro-2-iodophenyl)urea
CID 99715614
1-[(2R)-1-ethylsulfonylpropan-2-yl]-3-(4-fluorophenyl)urea
CID 95626056
4-[[(2S)-1-cyanopropan-2-yl]carbamoylamino]-N-(2-methylbutan-2-yl)benzamide
CID 99703287
1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea
CID 62093530
1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea
CID 115662961
(2R)-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
CID 20848024
methyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate
CID 124619225
1-[(2R)-1-aminopropan-2-yl]-3-(4-cyanophenyl)urea
CID 104877168
1-(4-fluorophenyl)-3-(2-methylpropyl)urea
CID 17390126

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea (CID 62089411) is 1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea is CC(CC#N)NC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea?
The InChIKey is WNJNCSPXHGUNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-8(6-7-13)14-11(16)15-10-4-2-9(12)3-5-10/h2-5,8H,6H2,1H3,(H2,14,15,16).
What are the key properties of 1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea?
1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea has a molecular weight of 221.24 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 62089411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).