1-(1-cyanopropan-2-yl)-3-(4-fluoro-2-iodophenyl)urea

C11H11FIN3O — CID 86816687

IUPAC1-(1-cyanopropan-2-yl)-3-(4-fluoro-2-iodophenyl)urea
SMILESCC(CC#N)NC(=O)Nc1ccc(F)cc1I
InChIInChI=1S/C11H11FIN3O/c1-7(4-5-14)15-11(17)16-10-3-2-8(12)6-9(10)13/h2-3,6-7H,4H2,1H3,(H2,15,16,17)
InChIKeyOAPCAMXMFXDVRL-UHFFFAOYSA-N
MW347.13 g/mol
LogP2.85
Rot. Bonds3

About 1-(1-cyanopropan-2-yl)-3-(4-fluoro-2-iodophenyl)urea

1-(1-cyanopropan-2-yl)-3-(4-fluoro-2-iodophenyl)urea (PubChem CID 86816687) has the molecular formula C11H11FIN3O and a molecular weight of 347.13 g/mol. Its IUPAC name is 1-(1-cyanopropan-2-yl)-3-(4-fluoro-2-iodophenyl)urea.

Molecular Properties

Compound Name1-(1-cyanopropan-2-yl)-3-(4-fluoro-2-iodophenyl)urea
PubChem CID86816687
Molecular FormulaC11H11FIN3O
Molecular Weight347.13 g/mol
Exact Mass346.99
IUPAC Name1-(1-cyanopropan-2-yl)-3-(4-fluoro-2-iodophenyl)urea
SMILESCC(CC#N)NC(=O)Nc1ccc(F)cc1I
InChIInChI=1S/C11H11FIN3O/c1-7(4-5-14)15-11(17)16-10-3-2-8(12)6-9(10)13/h2-3,6-7H,4H2,1H3,(H2,15,16,17)
InChIKeyOAPCAMXMFXDVRL-UHFFFAOYSA-N
XLogP2.85
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.13
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-1-cyanopropan-2-yl]-3-(4-fluoro-2-iodophenyl)urea
CID 99715614
1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea
CID 62089411
4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid
CID 80541055
1-(2,4-difluorophenyl)-3-(4-hydroxybutan-2-yl)urea
CID 78998254
2-amino-N-(1-cyanopropan-2-yl)-5-fluorobenzamide
CID 62093542
methyl 3-(4-fluoro-2-iodoanilino)butanoate
CID 79768929
2-[(4-fluoro-2-iodophenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 79766999
1-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3-pent-4-yn-2-ylurea
CID 75495168
1-(4-fluoro-2-iodophenyl)-3-(4-methylphenyl)urea
CID 79766973
2-amino-N-(4-fluoro-2-iodophenyl)pentanamide
CID 79766616
1-(4-aminopentan-2-yl)-3-(2,4-difluorophenyl)urea
CID 113376862
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
CID 78839868

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanopropan-2-yl)-3-(4-fluoro-2-iodophenyl)urea?
The IUPAC name of 1-(1-cyanopropan-2-yl)-3-(4-fluoro-2-iodophenyl)urea (CID 86816687) is 1-(1-cyanopropan-2-yl)-3-(4-fluoro-2-iodophenyl)urea.
What is the SMILES notation for 1-(1-cyanopropan-2-yl)-3-(4-fluoro-2-iodophenyl)urea?
The canonical SMILES for 1-(1-cyanopropan-2-yl)-3-(4-fluoro-2-iodophenyl)urea is CC(CC#N)NC(=O)Nc1ccc(F)cc1I.
What is the InChIKey of 1-(1-cyanopropan-2-yl)-3-(4-fluoro-2-iodophenyl)urea?
The InChIKey is OAPCAMXMFXDVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FIN3O/c1-7(4-5-14)15-11(17)16-10-3-2-8(12)6-9(10)13/h2-3,6-7H,4H2,1H3,(H2,15,16,17).
What are the key properties of 1-(1-cyanopropan-2-yl)-3-(4-fluoro-2-iodophenyl)urea?
1-(1-cyanopropan-2-yl)-3-(4-fluoro-2-iodophenyl)urea has a molecular weight of 347.13 g/mol, XLogP of 2.85, 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-fluoro-2-iodophenyl)urea is sourced from PubChem (CID 86816687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).