1-[(2S)-1-cyanobutan-2-yl]-3-cyclohexylurea

C12H21N3O — CID 94531259

IUPAC1-[(2S)-1-cyanobutan-2-yl]-3-cyclohexylurea
SMILESCC[C@@H](CC#N)NC(=O)NC1CCCCC1
InChIInChI=1S/C12H21N3O/c1-2-10(8-9-13)14-12(16)15-11-6-4-3-5-7-11/h10-11H,2-8H2,1H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyHMANBQXHECHOGM-JTQLQIEISA-N
MW223.32 g/mol
LogP2.31
Rot. Bonds4

About 1-[(2S)-1-cyanobutan-2-yl]-3-cyclohexylurea

1-[(2S)-1-cyanobutan-2-yl]-3-cyclohexylurea (PubChem CID 94531259) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-[(2S)-1-cyanobutan-2-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(2S)-1-cyanobutan-2-yl]-3-cyclohexylurea
PubChem CID94531259
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-[(2S)-1-cyanobutan-2-yl]-3-cyclohexylurea
SMILESCC[C@@H](CC#N)NC(=O)NC1CCCCC1
InChIInChI=1S/C12H21N3O/c1-2-10(8-9-13)14-12(16)15-11-6-4-3-5-7-11/h10-11H,2-8H2,1H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyHMANBQXHECHOGM-JTQLQIEISA-N
XLogP2.31
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
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-[(2S)-1-cyanobutan-2-yl]-3-cyclohexylurea?
The IUPAC name of 1-[(2S)-1-cyanobutan-2-yl]-3-cyclohexylurea (CID 94531259) is 1-[(2S)-1-cyanobutan-2-yl]-3-cyclohexylurea.
What is the SMILES notation for 1-[(2S)-1-cyanobutan-2-yl]-3-cyclohexylurea?
The canonical SMILES for 1-[(2S)-1-cyanobutan-2-yl]-3-cyclohexylurea is CC[C@@H](CC#N)NC(=O)NC1CCCCC1.
What is the InChIKey of 1-[(2S)-1-cyanobutan-2-yl]-3-cyclohexylurea?
The InChIKey is HMANBQXHECHOGM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21N3O/c1-2-10(8-9-13)14-12(16)15-11-6-4-3-5-7-11/h10-11H,2-8H2,1H3,(H2,14,15,16)/t10-/m0/s1.
What are the key properties of 1-[(2S)-1-cyanobutan-2-yl]-3-cyclohexylurea?
1-[(2S)-1-cyanobutan-2-yl]-3-cyclohexylurea has a molecular weight of 223.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-cyanobutan-2-yl]-3-cyclohexylurea is sourced from PubChem (CID 94531259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).