1-(1-cyanopropyl)-3-(3-fluorophenyl)urea

C11H12FN3O — CID 61124603

IUPAC1-(1-cyanopropyl)-3-(3-fluorophenyl)urea
SMILESCCC(C#N)NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C11H12FN3O/c1-2-9(7-13)14-11(16)15-10-5-3-4-8(12)6-10/h3-6,9H,2H2,1H3,(H2,14,15,16)
InChIKeyHEEWDXWQKNXBEV-UHFFFAOYSA-N
MW221.24 g/mol
LogP2.25
Rot. Bonds3

About 1-(1-cyanopropyl)-3-(3-fluorophenyl)urea

1-(1-cyanopropyl)-3-(3-fluorophenyl)urea (PubChem CID 61124603) has the molecular formula C11H12FN3O and a molecular weight of 221.24 g/mol. Its IUPAC name is 1-(1-cyanopropyl)-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-(1-cyanopropyl)-3-(3-fluorophenyl)urea
PubChem CID61124603
Molecular FormulaC11H12FN3O
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name1-(1-cyanopropyl)-3-(3-fluorophenyl)urea
SMILESCCC(C#N)NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C11H12FN3O/c1-2-9(7-13)14-11(16)15-10-5-3-4-8(12)6-10/h3-6,9H,2H2,1H3,(H2,14,15,16)
InChIKeyHEEWDXWQKNXBEV-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

N-(1-cyanopropyl)-2-(3-fluorophenyl)acetamide
CID 61119665
1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea
CID 103578284
1-(4-acetylphenyl)-3-(1-cyanopropyl)urea
CID 61340054
3-cyano-3-(3-fluoroanilino)-N-methylpropanamide
CID 66428420
ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate
CID 99783914
2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea
CID 80696545
(2S)-2-[(3-fluorophenyl)carbamoylamino]-N-phenylpropanamide
CID 95318688
1-(2-chlorophenyl)-3-(1-cyanopropyl)urea
CID 61124405
[(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9223815
2-[(3-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81077248
2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid
CID 61028864

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanopropyl)-3-(3-fluorophenyl)urea?
The IUPAC name of 1-(1-cyanopropyl)-3-(3-fluorophenyl)urea (CID 61124603) is 1-(1-cyanopropyl)-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-(1-cyanopropyl)-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-(1-cyanopropyl)-3-(3-fluorophenyl)urea is CCC(C#N)NC(=O)Nc1cccc(F)c1.
What is the InChIKey of 1-(1-cyanopropyl)-3-(3-fluorophenyl)urea?
The InChIKey is HEEWDXWQKNXBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-2-9(7-13)14-11(16)15-10-5-3-4-8(12)6-10/h3-6,9H,2H2,1H3,(H2,14,15,16).
What are the key properties of 1-(1-cyanopropyl)-3-(3-fluorophenyl)urea?
1-(1-cyanopropyl)-3-(3-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-cyanopropyl)-3-(3-fluorophenyl)urea is sourced from PubChem (CID 61124603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).