1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea

C13H12IN3O — CID 47125675

IUPAC1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(I)cc1
InChIInChI=1S/C13H12IN3O/c14-11-3-5-12(6-4-11)17-13(18)16-9-10-2-1-7-15-8-10/h1-8H,9H2,(H2,16,17,18)
InChIKeyPXEMEUJJOLUTLL-UHFFFAOYSA-N
MW353.16 g/mol
LogP3.01
Rot. Bonds3

About 1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea

1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea (PubChem CID 47125675) has the molecular formula C13H12IN3O and a molecular weight of 353.16 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
PubChem CID47125675
Molecular FormulaC13H12IN3O
Molecular Weight353.16 g/mol
Exact Mass353.00
IUPAC Name1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(I)cc1
InChIInChI=1S/C13H12IN3O/c14-11-3-5-12(6-4-11)17-13(18)16-9-10-2-1-7-15-8-10/h1-8H,9H2,(H2,16,17,18)
InChIKeyPXEMEUJJOLUTLL-UHFFFAOYSA-N
XLogP3.01
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 53.01
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

azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 163182359
N-[4-(pyridin-3-ylmethylcarbamoylamino)anilino]formamide
CID 91704077
N,N-diethyl-4-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 52541173
1-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 110706294
1-(2-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 4118863
1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 67081143
1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 72544237
N-(4-iodophenyl)-3-pyridin-3-ylpropanamide
CID 9206675

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea (CID 47125675) is 1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea?
The InChIKey is PXEMEUJJOLUTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O/c14-11-3-5-12(6-4-11)17-13(18)16-9-10-2-1-7-15-8-10/h1-8H,9H2,(H2,16,17,18).
What are the key properties of 1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea?
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea has a molecular weight of 353.16 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 47125675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).