1-cyclohexyl-3-(4-isocyanatophenyl)urea

C14H17N3O2 — CID 169354330

IUPAC1-cyclohexyl-3-(4-isocyanatophenyl)urea
SMILESO=C=Nc1ccc(NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C14H17N3O2/c18-10-15-11-6-8-13(9-7-11)17-14(19)16-12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H2,16,17,19)
InChIKeyRCFRPGKNAXQWEB-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.11
Rot. Bonds3

About 1-cyclohexyl-3-(4-isocyanatophenyl)urea

1-cyclohexyl-3-(4-isocyanatophenyl)urea (PubChem CID 169354330) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-cyclohexyl-3-(4-isocyanatophenyl)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(4-isocyanatophenyl)urea
PubChem CID169354330
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-cyclohexyl-3-(4-isocyanatophenyl)urea
SMILESO=C=Nc1ccc(NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C14H17N3O2/c18-10-15-11-6-8-13(9-7-11)17-14(19)16-12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H2,16,17,19)
InChIKeyRCFRPGKNAXQWEB-UHFFFAOYSA-N
XLogP3.11
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-[4-(cyclohexylamino)phenyl]urea
CID 112980754
1-(4-chlorophenyl)-3-cyclododecylurea
CID 19165021
1-(4-bromophenyl)-3-cycloheptylurea
CID 47132836
4-(cyclooctylcarbamoylamino)benzoic acid
CID 61181422
1-cyclohexyl-3-(4-cyclopentylphenyl)urea
CID 170179753
1-cyclohexyl-3-[4-(hydroxymethyl)phenyl]urea
CID 64793584
1-cyclododecyl-3-[4-(methanesulfonamido)phenyl]urea
CID 108875238
1-[4-[[amino(nitramido)methylidene]amino]phenyl]-3-cyclohexylurea
CID 11848747
4-(cyclohexylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180621
1-cyclohexyl-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 3271031
1-[4-(1-aminoethyl)phenyl]-3-cyclobutylurea
CID 62414254
1-cyclopentyl-3-[4-(cyclopentylsulfamoyl)phenyl]urea
CID 119045085

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(4-isocyanatophenyl)urea?
The IUPAC name of 1-cyclohexyl-3-(4-isocyanatophenyl)urea (CID 169354330) is 1-cyclohexyl-3-(4-isocyanatophenyl)urea.
What is the SMILES notation for 1-cyclohexyl-3-(4-isocyanatophenyl)urea?
The canonical SMILES for 1-cyclohexyl-3-(4-isocyanatophenyl)urea is O=C=Nc1ccc(NC(=O)NC2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-3-(4-isocyanatophenyl)urea?
The InChIKey is RCFRPGKNAXQWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c18-10-15-11-6-8-13(9-7-11)17-14(19)16-12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H2,16,17,19).
What are the key properties of 1-cyclohexyl-3-(4-isocyanatophenyl)urea?
1-cyclohexyl-3-(4-isocyanatophenyl)urea has a molecular weight of 259.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(4-isocyanatophenyl)urea is sourced from PubChem (CID 169354330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).