pentylurea;hydrate

C6H16N2O2 — CID 172845599

IUPACpentylurea;hydrate
SMILESCCCCCNC(N)=O.O
InChIInChI=1S/C6H14N2O.H2O/c1-2-3-4-5-8-6(7)9;/h2-5H2,1H3,(H3,7,8,9);1H2
InChIKeyHVKIDRCBNBLMFU-UHFFFAOYSA-N
MW148.21 g/mol
LogP0.02
Rot. Bonds4

About pentylurea;hydrate

pentylurea;hydrate (PubChem CID 172845599) has the molecular formula C6H16N2O2 and a molecular weight of 148.21 g/mol. Its IUPAC name is pentylurea;hydrate.

Molecular Properties

Compound Namepentylurea;hydrate
PubChem CID172845599
Molecular FormulaC6H16N2O2
Molecular Weight148.21 g/mol
Exact Mass148.12
IUPAC Namepentylurea;hydrate
SMILESCCCCCNC(N)=O.O
InChIInChI=1S/C6H14N2O.H2O/c1-2-3-4-5-8-6(7)9;/h2-5H2,1H3,(H3,7,8,9);1H2
InChIKeyHVKIDRCBNBLMFU-UHFFFAOYSA-N
XLogP0.02
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze pentylurea;hydrate 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

butylurea;silicic acid
CID 86735760
3-butoxypropylurea
CID 115575573
(pentylcarbamothioylamino)urea
CID 3705847
3-(carbamoylamino)propyl trihexyl silicate
CID 175544695
N,N'-diheptyloxamide
CID 3417538
octylcarbamothioylazanium bromide
CID 172750570
6-(octylcarbamoylamino)hexanamide
CID 11833003
N-butyl-2-(carbamoylamino)acetamide;propane
CID 142017204
1-butyl-3-octylurea
CID 17269600
5-(carbamoylamino)pentanamide;hydrochloride
CID 175794567
N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide
CID 154464806
N-butyl-N'-pentylpropanediamide
CID 89202031

Frequently Asked Questions

What is the IUPAC name of pentylurea;hydrate?
The IUPAC name of pentylurea;hydrate (CID 172845599) is pentylurea;hydrate.
What is the SMILES notation for pentylurea;hydrate?
The canonical SMILES for pentylurea;hydrate is CCCCCNC(N)=O.O.
What is the InChIKey of pentylurea;hydrate?
The InChIKey is HVKIDRCBNBLMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O.H2O/c1-2-3-4-5-8-6(7)9;/h2-5H2,1H3,(H3,7,8,9);1H2.
What are the key properties of pentylurea;hydrate?
pentylurea;hydrate has a molecular weight of 148.21 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentylurea;hydrate is sourced from PubChem (CID 172845599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).