1-(4-cyanobutyl)-3-cyclopropylurea

C9H15N3O — CID 63296893

IUPAC1-(4-cyanobutyl)-3-cyclopropylurea
SMILESN#CCCCCNC(=O)NC1CC1
InChIInChI=1S/C9H15N3O/c10-6-2-1-3-7-11-9(13)12-8-4-5-8/h8H,1-5,7H2,(H2,11,12,13)
InChIKeyYJINBQPMUFLKLN-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.14
Rot. Bonds5

About 1-(4-cyanobutyl)-3-cyclopropylurea

1-(4-cyanobutyl)-3-cyclopropylurea (PubChem CID 63296893) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-(4-cyanobutyl)-3-cyclopropylurea.

Molecular Properties

Compound Name1-(4-cyanobutyl)-3-cyclopropylurea
PubChem CID63296893
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name1-(4-cyanobutyl)-3-cyclopropylurea
SMILESN#CCCCCNC(=O)NC1CC1
InChIInChI=1S/C9H15N3O/c10-6-2-1-3-7-11-9(13)12-8-4-5-8/h8H,1-5,7H2,(H2,11,12,13)
InChIKeyYJINBQPMUFLKLN-UHFFFAOYSA-N
XLogP1.14
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-1-cyanobutan-2-yl]-3-cyclohexylurea
CID 94531259
1-(2-Cyanoethyl)-3-cyclohexylurea
CID 10012892
1-Cyclopropyl-3-pentylurea
CID 84243985
1-Cyanopentylurea
CID 88195834
2-cyano-N-pentylaziridine-1-carboxamide
CID 88738912
1-Cyclopropyl-3-hexan-2-ylurea
CID 90349027
1-(1-Cyanocyclopropyl)-3-propan-2-ylurea
CID 166564941
2-(cyanomethyl)-N-cyclopropylazetidine-1-carboxamide
CID 178181137
1-(Cyanomethyl)-3-cyclohexylurea
CID 11769160
N-cyclopentyl-N'-cyclopropylurea
CID 17171280
1-(2-Cyanoethyl)-3-cyclohexyl-1-cyclopropylurea
CID 54949010
1-Tert-butyl-3-(1-cyanobutyl)urea
CID 60969039

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanobutyl)-3-cyclopropylurea?
The IUPAC name of 1-(4-cyanobutyl)-3-cyclopropylurea (CID 63296893) is 1-(4-cyanobutyl)-3-cyclopropylurea.
What is the SMILES notation for 1-(4-cyanobutyl)-3-cyclopropylurea?
The canonical SMILES for 1-(4-cyanobutyl)-3-cyclopropylurea is N#CCCCCNC(=O)NC1CC1.
What is the InChIKey of 1-(4-cyanobutyl)-3-cyclopropylurea?
The InChIKey is YJINBQPMUFLKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c10-6-2-1-3-7-11-9(13)12-8-4-5-8/h8H,1-5,7H2,(H2,11,12,13).
What are the key properties of 1-(4-cyanobutyl)-3-cyclopropylurea?
1-(4-cyanobutyl)-3-cyclopropylurea has a molecular weight of 181.24 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanobutyl)-3-cyclopropylurea is sourced from PubChem (CID 63296893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).