1-pentyl-3-(pentylcarbamoylimino)urea

C12H24N4O2 — CID 175865906

IUPAC1-pentyl-3-(pentylcarbamoylimino)urea
SMILESCCCCCNC(=O)N=NC(=O)NCCCCC
InChIInChI=1S/C12H24N4O2/c1-3-5-7-9-13-11(17)15-16-12(18)14-10-8-6-4-2/h3-10H2,1-2H3,(H,13,17)(H,14,18)
InChIKeyFDYRSCSZMPCJAJ-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.24
Rot. Bonds8

About 1-pentyl-3-(pentylcarbamoylimino)urea

1-pentyl-3-(pentylcarbamoylimino)urea (PubChem CID 175865906) has the molecular formula C12H24N4O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-pentyl-3-(pentylcarbamoylimino)urea.

Molecular Properties

Compound Name1-pentyl-3-(pentylcarbamoylimino)urea
PubChem CID175865906
Molecular FormulaC12H24N4O2
Molecular Weight256.35 g/mol
Exact Mass256.19
IUPAC Name1-pentyl-3-(pentylcarbamoylimino)urea
SMILESCCCCCNC(=O)N=NC(=O)NCCCCC
InChIInChI=1S/C12H24N4O2/c1-3-5-7-9-13-11(17)15-16-12(18)14-10-8-6-4-2/h3-10H2,1-2H3,(H,13,17)(H,14,18)
InChIKeyFDYRSCSZMPCJAJ-UHFFFAOYSA-N
XLogP3.24
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-hexadecyl-3-sulfonylurea
CID 87997477
N,N'-diheptyloxamide
CID 3417538
N-hexylacetamide
CID 24129
N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide
CID 154464806
N-butyl-N'-pentylpropanediamide
CID 89202031
N-nonadecylacetamide
CID 54574805
1-butyl-3-octylurea
CID 17269600
N-pentadecylacetamide
CID 12009452
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
octylcarbamothioic S-acid
CID 25085683
1-propyl-3-tridecylurea
CID 10934987
N-nonylcarbamoyl chloride
CID 89287231

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-(pentylcarbamoylimino)urea?
The IUPAC name of 1-pentyl-3-(pentylcarbamoylimino)urea (CID 175865906) is 1-pentyl-3-(pentylcarbamoylimino)urea.
What is the SMILES notation for 1-pentyl-3-(pentylcarbamoylimino)urea?
The canonical SMILES for 1-pentyl-3-(pentylcarbamoylimino)urea is CCCCCNC(=O)N=NC(=O)NCCCCC.
What is the InChIKey of 1-pentyl-3-(pentylcarbamoylimino)urea?
The InChIKey is FDYRSCSZMPCJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2/c1-3-5-7-9-13-11(17)15-16-12(18)14-10-8-6-4-2/h3-10H2,1-2H3,(H,13,17)(H,14,18).
What are the key properties of 1-pentyl-3-(pentylcarbamoylimino)urea?
1-pentyl-3-(pentylcarbamoylimino)urea has a molecular weight of 256.35 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-(pentylcarbamoylimino)urea is sourced from PubChem (CID 175865906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).