1-(4-iodophenyl)-3-(oxan-4-ylidenemethyl)urea

C13H15IN2O2 — CID 108913332

IUPAC1-(4-iodophenyl)-3-(oxan-4-ylidenemethyl)urea
SMILESO=C(NC=C1CCOCC1)Nc1ccc(I)cc1
InChIInChI=1S/C13H15IN2O2/c14-11-1-3-12(4-2-11)16-13(17)15-9-10-5-7-18-8-6-10/h1-4,9H,5-8H2,(H2,15,16,17)
InChIKeyITDBFYAYEARHII-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.11
Rot. Bonds2

About 1-(4-iodophenyl)-3-(oxan-4-ylidenemethyl)urea

1-(4-iodophenyl)-3-(oxan-4-ylidenemethyl)urea (PubChem CID 108913332) has the molecular formula C13H15IN2O2 and a molecular weight of 358.18 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-(oxan-4-ylidenemethyl)urea.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-(oxan-4-ylidenemethyl)urea
PubChem CID108913332
Molecular FormulaC13H15IN2O2
Molecular Weight358.18 g/mol
Exact Mass358.02
IUPAC Name1-(4-iodophenyl)-3-(oxan-4-ylidenemethyl)urea
SMILESO=C(NC=C1CCOCC1)Nc1ccc(I)cc1
InChIInChI=1S/C13H15IN2O2/c14-11-1-3-12(4-2-11)16-13(17)15-9-10-5-7-18-8-6-10/h1-4,9H,5-8H2,(H2,15,16,17)
InChIKeyITDBFYAYEARHII-UHFFFAOYSA-N
XLogP3.11
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.11
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

4-(oxan-4-ylidenemethylcarbamoylamino)benzamide
CID 108913299
1-(4-ethylphenyl)-3-(oxan-4-ylidenemethyl)urea
CID 108913217
2-[4-(oxan-4-ylidenemethylcarbamoylamino)phenyl]acetic acid
CID 108913213
methyl 4-(oxan-4-ylidenemethylcarbamoylamino)benzoate
CID 108913270
1-(oxan-4-ylidenemethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108913081
1-(4-aminophenyl)-3-(cyclopentylidenemethyl)urea
CID 108913432
1-(4-bromophenyl)-3-(cyclohexylidenemethyl)urea
CID 108912362
1-(2-cyanophenyl)-3-(oxan-4-ylidenemethyl)urea
CID 108913082
4-[[(4-iodophenyl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440290
2-[4-(cyclohexylidenemethylcarbamoylamino)phenyl]acetic acid
CID 108912522
1-(2,4-dimethoxyphenyl)-3-(oxan-4-ylidenemethyl)urea
CID 108913229
1-(oxan-4-ylidenemethyl)-3-quinolin-8-ylurea
CID 108913317

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-(oxan-4-ylidenemethyl)urea?
The IUPAC name of 1-(4-iodophenyl)-3-(oxan-4-ylidenemethyl)urea (CID 108913332) is 1-(4-iodophenyl)-3-(oxan-4-ylidenemethyl)urea.
What is the SMILES notation for 1-(4-iodophenyl)-3-(oxan-4-ylidenemethyl)urea?
The canonical SMILES for 1-(4-iodophenyl)-3-(oxan-4-ylidenemethyl)urea is O=C(NC=C1CCOCC1)Nc1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-3-(oxan-4-ylidenemethyl)urea?
The InChIKey is ITDBFYAYEARHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O2/c14-11-1-3-12(4-2-11)16-13(17)15-9-10-5-7-18-8-6-10/h1-4,9H,5-8H2,(H2,15,16,17).
What are the key properties of 1-(4-iodophenyl)-3-(oxan-4-ylidenemethyl)urea?
1-(4-iodophenyl)-3-(oxan-4-ylidenemethyl)urea has a molecular weight of 358.18 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3-(oxan-4-ylidenemethyl)urea is sourced from PubChem (CID 108913332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).