1-butyl-3-cyanourea

C6H11N3O — CID 115571493

IUPAC1-butyl-3-cyanourea
SMILESCCCCNC(=O)NC#N
InChIInChI=1S/C6H11N3O/c1-2-3-4-8-6(10)9-5-7/h2-4H2,1H3,(H2,8,9,10)
InChIKeyBFDMKSJIUBCDJV-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.57
Rot. Bonds3

About 1-butyl-3-cyanourea

1-butyl-3-cyanourea (PubChem CID 115571493) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 1-butyl-3-cyanourea.

Molecular Properties

Compound Name1-butyl-3-cyanourea
PubChem CID115571493
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name1-butyl-3-cyanourea
SMILESCCCCNC(=O)NC#N
InChIInChI=1S/C6H11N3O/c1-2-3-4-8-6(10)9-5-7/h2-4H2,1H3,(H2,8,9,10)
InChIKeyBFDMKSJIUBCDJV-UHFFFAOYSA-N
XLogP0.57
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-(cyanomethyl)-3-pentylurea
CID 108864748
1-butyl-3-octylurea
CID 17269600
1-butyl-3-(2-cyanopropyl)urea
CID 62653117
1-butyl-3-methylurea;hydrochloride
CID 20501295
1-butyl-3-prop-2-ynylurea
CID 14344956
sodium;1-cyano-3-(2-sulfanylethyl)urea;hydride
CID 173433404
1-[3-(butylamino)propyl]-3-ethylurea
CID 22381484
1-butyl-3-(3-ethylpentan-3-yl)urea
CID 115660913
1-butyl-3-pent-4-ynylurea
CID 103708294
1-cyano-3-pentylthiourea
CID 87957589
3-bromo-N-butylprop-2-ynamide
CID 19434599

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-cyanourea?
The IUPAC name of 1-butyl-3-cyanourea (CID 115571493) is 1-butyl-3-cyanourea.
What is the SMILES notation for 1-butyl-3-cyanourea?
The canonical SMILES for 1-butyl-3-cyanourea is CCCCNC(=O)NC#N.
What is the InChIKey of 1-butyl-3-cyanourea?
The InChIKey is BFDMKSJIUBCDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c1-2-3-4-8-6(10)9-5-7/h2-4H2,1H3,(H2,8,9,10).
What are the key properties of 1-butyl-3-cyanourea?
1-butyl-3-cyanourea has a molecular weight of 141.17 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-cyanourea is sourced from PubChem (CID 115571493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).