1-(cyanomethyl)-3-cyclohexylurea

C9H15N3O — CID 11769160

IUPAC1-(cyanomethyl)-3-cyclohexylurea
SMILESN#CCNC(=O)NC1CCCCC1
InChIInChI=1S/C9H15N3O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h8H,1-5,7H2,(H2,11,12,13)
InChIKeyAKESXXDIDJUBLM-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.14
Rot. Bonds2

About 1-(cyanomethyl)-3-cyclohexylurea

1-(cyanomethyl)-3-cyclohexylurea (PubChem CID 11769160) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-(cyanomethyl)-3-cyclohexylurea.

Molecular Properties

Compound Name1-(cyanomethyl)-3-cyclohexylurea
PubChem CID11769160
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name1-(cyanomethyl)-3-cyclohexylurea
SMILESN#CCNC(=O)NC1CCCCC1
InChIInChI=1S/C9H15N3O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h8H,1-5,7H2,(H2,11,12,13)
InChIKeyAKESXXDIDJUBLM-UHFFFAOYSA-N
XLogP1.14
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-3-cyclohexylurea?
The IUPAC name of 1-(cyanomethyl)-3-cyclohexylurea (CID 11769160) is 1-(cyanomethyl)-3-cyclohexylurea.
What is the SMILES notation for 1-(cyanomethyl)-3-cyclohexylurea?
The canonical SMILES for 1-(cyanomethyl)-3-cyclohexylurea is N#CCNC(=O)NC1CCCCC1.
What is the InChIKey of 1-(cyanomethyl)-3-cyclohexylurea?
The InChIKey is AKESXXDIDJUBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h8H,1-5,7H2,(H2,11,12,13).
What are the key properties of 1-(cyanomethyl)-3-cyclohexylurea?
1-(cyanomethyl)-3-cyclohexylurea has a molecular weight of 181.24 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-3-cyclohexylurea is sourced from PubChem (CID 11769160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).