1-(cyanomethyl)-3-pentylurea

C8H15N3O — CID 108864748

IUPAC1-(cyanomethyl)-3-pentylurea
SMILESCCCCCNC(=O)NCC#N
InChIInChI=1S/C8H15N3O/c1-2-3-4-6-10-8(12)11-7-5-9/h2-4,6-7H2,1H3,(H2,10,11,12)
InChIKeyNBQFZLJCQOVJLS-UHFFFAOYSA-N
MW169.23 g/mol
LogP1.00
Rot. Bonds5

About 1-(cyanomethyl)-3-pentylurea

1-(cyanomethyl)-3-pentylurea (PubChem CID 108864748) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 1-(cyanomethyl)-3-pentylurea.

Molecular Properties

Compound Name1-(cyanomethyl)-3-pentylurea
PubChem CID108864748
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name1-(cyanomethyl)-3-pentylurea
SMILESCCCCCNC(=O)NCC#N
InChIInChI=1S/C8H15N3O/c1-2-3-4-6-10-8(12)11-7-5-9/h2-4,6-7H2,1H3,(H2,10,11,12)
InChIKeyNBQFZLJCQOVJLS-UHFFFAOYSA-N
XLogP1.00
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-octylurea
CID 17269600
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
6-(cyanomethylcarbamoylamino)hexanoic acid
CID 108864686
1-propyl-3-tridecylurea
CID 10934987
1-(2-aminoethyl)-3-pentylurea
CID 87091814
1-hexadecyl-3-(4-hydroxybutyl)urea
CID 170630543
2-cyano-N-icosylacetamide
CID 87316751
1-butyl-3-prop-2-ynylurea
CID 14344956
1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
CID 101384576
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
1-(3-aminopropyl)-3-octadecylurea
CID 54170703
1-butyl-3-cyanourea
CID 115571493

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-3-pentylurea?
The IUPAC name of 1-(cyanomethyl)-3-pentylurea (CID 108864748) is 1-(cyanomethyl)-3-pentylurea.
What is the SMILES notation for 1-(cyanomethyl)-3-pentylurea?
The canonical SMILES for 1-(cyanomethyl)-3-pentylurea is CCCCCNC(=O)NCC#N.
What is the InChIKey of 1-(cyanomethyl)-3-pentylurea?
The InChIKey is NBQFZLJCQOVJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-2-3-4-6-10-8(12)11-7-5-9/h2-4,6-7H2,1H3,(H2,10,11,12).
What are the key properties of 1-(cyanomethyl)-3-pentylurea?
1-(cyanomethyl)-3-pentylurea has a molecular weight of 169.23 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-3-pentylurea is sourced from PubChem (CID 108864748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).