1-(cyanomethyl)-3-cyclobutylurea

C7H11N3O — CID 116658248

IUPAC1-(cyanomethyl)-3-cyclobutylurea
SMILESN#CCNC(=O)NC1CCC1
InChIInChI=1S/C7H11N3O/c8-4-5-9-7(11)10-6-2-1-3-6/h6H,1-3,5H2,(H2,9,10,11)
InChIKeyQCNQQEMRLXHBCZ-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.36
Rot. Bonds2

About 1-(cyanomethyl)-3-cyclobutylurea

1-(cyanomethyl)-3-cyclobutylurea (PubChem CID 116658248) has the molecular formula C7H11N3O and a molecular weight of 153.18 g/mol. Its IUPAC name is 1-(cyanomethyl)-3-cyclobutylurea.

Molecular Properties

Compound Name1-(cyanomethyl)-3-cyclobutylurea
PubChem CID116658248
Molecular FormulaC7H11N3O
Molecular Weight153.18 g/mol
Exact Mass153.09
IUPAC Name1-(cyanomethyl)-3-cyclobutylurea
SMILESN#CCNC(=O)NC1CCC1
InChIInChI=1S/C7H11N3O/c8-4-5-9-7(11)10-6-2-1-3-6/h6H,1-3,5H2,(H2,9,10,11)
InChIKeyQCNQQEMRLXHBCZ-UHFFFAOYSA-N
XLogP0.36
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclobutyl-3-(2,2-dimethylpropyl)urea
CID 115617999
1-cyclopentyl-3-ethylurea;ethane
CID 145358709
4-(cyclobutylcarbamoylamino)-3-methoxybutanoic acid
CID 103153423
1-cyclopentyl-3-propylurea
CID 14343339
1-cyclobutyl-3-(4-methoxybutyl)urea
CID 84519072
1-cyclobutyl-3-[(1-hydroxycyclopentyl)methyl]urea
CID 115642235
2-(cyclobutylcarbamoylamino)-N-ethylacetamide
CID 115617813
3-(cyclobutylcarbamoylamino)-N-methylpropanamide
CID 115617988
1-cyclobutyl-3-cyclohexylurea
CID 17217147
1-cyclobutyl-3-(3-hydroxypropyl)urea
CID 115642270
N-(cyanomethyl)-2-(cyclohexylamino)acetamide
CID 28565070
1-cyclobutyl-3-(2,2-dimethylbutyl)urea
CID 103461025

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-3-cyclobutylurea?
The IUPAC name of 1-(cyanomethyl)-3-cyclobutylurea (CID 116658248) is 1-(cyanomethyl)-3-cyclobutylurea.
What is the SMILES notation for 1-(cyanomethyl)-3-cyclobutylurea?
The canonical SMILES for 1-(cyanomethyl)-3-cyclobutylurea is N#CCNC(=O)NC1CCC1.
What is the InChIKey of 1-(cyanomethyl)-3-cyclobutylurea?
The InChIKey is QCNQQEMRLXHBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c8-4-5-9-7(11)10-6-2-1-3-6/h6H,1-3,5H2,(H2,9,10,11).
What are the key properties of 1-(cyanomethyl)-3-cyclobutylurea?
1-(cyanomethyl)-3-cyclobutylurea has a molecular weight of 153.18 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-3-cyclobutylurea is sourced from PubChem (CID 116658248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).