1-(1-cyano-4-methylcyclohexyl)-3-cyclobutylurea

C13H21N3O — CID 116658255

IUPAC1-(1-cyano-4-methylcyclohexyl)-3-cyclobutylurea
SMILESCC1CCC(C#N)(NC(=O)NC2CCC2)CC1
InChIInChI=1S/C13H21N3O/c1-10-5-7-13(9-14,8-6-10)16-12(17)15-11-3-2-4-11/h10-11H,2-8H2,1H3,(H2,15,16,17)
InChIKeyRWTVDJQARWAMJK-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.31
Rot. Bonds2

About 1-(1-cyano-4-methylcyclohexyl)-3-cyclobutylurea

1-(1-cyano-4-methylcyclohexyl)-3-cyclobutylurea (PubChem CID 116658255) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(1-cyano-4-methylcyclohexyl)-3-cyclobutylurea.

Molecular Properties

Compound Name1-(1-cyano-4-methylcyclohexyl)-3-cyclobutylurea
PubChem CID116658255
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-(1-cyano-4-methylcyclohexyl)-3-cyclobutylurea
SMILESCC1CCC(C#N)(NC(=O)NC2CCC2)CC1
InChIInChI=1S/C13H21N3O/c1-10-5-7-13(9-14,8-6-10)16-12(17)15-11-3-2-4-11/h10-11H,2-8H2,1H3,(H2,15,16,17)
InChIKeyRWTVDJQARWAMJK-UHFFFAOYSA-N
XLogP2.31
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyano-4-methylcyclohexyl)-3-cyclobutylurea?
The IUPAC name of 1-(1-cyano-4-methylcyclohexyl)-3-cyclobutylurea (CID 116658255) is 1-(1-cyano-4-methylcyclohexyl)-3-cyclobutylurea.
What is the SMILES notation for 1-(1-cyano-4-methylcyclohexyl)-3-cyclobutylurea?
The canonical SMILES for 1-(1-cyano-4-methylcyclohexyl)-3-cyclobutylurea is CC1CCC(C#N)(NC(=O)NC2CCC2)CC1.
What is the InChIKey of 1-(1-cyano-4-methylcyclohexyl)-3-cyclobutylurea?
The InChIKey is RWTVDJQARWAMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10-5-7-13(9-14,8-6-10)16-12(17)15-11-3-2-4-11/h10-11H,2-8H2,1H3,(H2,15,16,17).
What are the key properties of 1-(1-cyano-4-methylcyclohexyl)-3-cyclobutylurea?
1-(1-cyano-4-methylcyclohexyl)-3-cyclobutylurea has a molecular weight of 235.33 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyano-4-methylcyclohexyl)-3-cyclobutylurea is sourced from PubChem (CID 116658255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).