butylurea

C5H12N2O — CID 11595

IUPACbutylurea
SMILESCCCCNC(N)=O
InChIInChI=1S/C5H12N2O/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
InChIKeyCNWSQCLBDWYLAN-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.45
Rot. Bonds3

About butylurea

butylurea (PubChem CID 11595) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is butylurea.

Molecular Properties

Compound Namebutylurea
PubChem CID11595
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC Namebutylurea
SMILESCCCCNC(N)=O
InChIInChI=1S/C5H12N2O/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
InChIKeyCNWSQCLBDWYLAN-UHFFFAOYSA-N
XLogP0.45
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze butylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethylurea
CID 12254
sec-Butylurea
CID 12715
Isopropylurea
CID 12725
Propylurea
CID 12303
sym-Diethylurea
CID 12194
Dibutylurea
CID 74523
Isobutylurea
CID 79051
1-(3-(Dimethylamino)propyl)urea
CID 3084542
N-Carbamoylputrescine
CID 502
Tetramethyleneurea
CID 29396
Hexylurea
CID 75092
N-(3-Methylbutyl)urea
CID 69407

Frequently Asked Questions

What is the IUPAC name of butylurea?
The IUPAC name of butylurea (CID 11595) is butylurea.
What is the SMILES notation for butylurea?
The canonical SMILES for butylurea is CCCCNC(N)=O.
What is the InChIKey of butylurea?
The InChIKey is CNWSQCLBDWYLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8).
What are the key properties of butylurea?
butylurea has a molecular weight of 116.16 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butylurea is sourced from PubChem (CID 11595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).