imidazolidin-1-ylurea;1-iodoprop-1-enyl N-butylcarbamate

C12H24IN5O3 — CID 170172763

IUPACimidazolidin-1-ylurea;1-iodoprop-1-enyl N-butylcarbamate
SMILESCC=C(I)OC(=O)NCCCC.NC(=O)NN1CCNC1
InChIInChI=1S/C8H14INO2.C4H10N4O/c1-3-5-6-10-8(11)12-7(9)4-2;5-4(9)7-8-2-1-6-3-8/h4H,3,5-6H2,1-2H3,(H,10,11);6H,1-3H2,(H3,5,7,9)
InChIKeyIKVFFIKSTZPQFW-UHFFFAOYSA-N
MW413.26 g/mol
LogP1.24
Rot. Bonds5

About imidazolidin-1-ylurea;1-iodoprop-1-enyl N-butylcarbamate

imidazolidin-1-ylurea;1-iodoprop-1-enyl N-butylcarbamate (PubChem CID 170172763) has the molecular formula C12H24IN5O3 and a molecular weight of 413.26 g/mol. Its IUPAC name is imidazolidin-1-ylurea;1-iodoprop-1-enyl N-butylcarbamate.

Molecular Properties

Compound Nameimidazolidin-1-ylurea;1-iodoprop-1-enyl N-butylcarbamate
PubChem CID170172763
Molecular FormulaC12H24IN5O3
Molecular Weight413.26 g/mol
Exact Mass413.09
IUPAC Nameimidazolidin-1-ylurea;1-iodoprop-1-enyl N-butylcarbamate
SMILESCC=C(I)OC(=O)NCCCC.NC(=O)NN1CCNC1
InChIInChI=1S/C8H14INO2.C4H10N4O/c1-3-5-6-10-8(11)12-7(9)4-2;5-4(9)7-8-2-1-6-3-8/h4H,3,5-6H2,1-2H3,(H,10,11);6H,1-3H2,(H3,5,7,9)
InChIKeyIKVFFIKSTZPQFW-UHFFFAOYSA-N
XLogP1.24
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

disodium;imidazolidin-1-ylurea;sulfite
CID 174425382
butyl N-piperazin-1-ylcarbamate
CID 154398966
[(3S)-piperidin-3-yl] N-butylcarbamate
CID 79346387
piperidin-3-yl N-butylcarbamate
CID 68747208
aminomethyl N-butylcarbamate
CID 139491046
2-iodopropyl N-butylcarbamate
CID 175153431
ethyl N-piperazin-1-ylcarbamate
CID 13200156
piperazin-2-ylmethyl N-butylcarbamate
CID 11173728
2-pyrrolidin-3-ylethyl N-butylcarbamate
CID 114796626
4-(azetidin-3-yloxy)-N-butylpiperidine-1-carboxamide
CID 165457542
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
N-butyl-2-methyl-2-piperazin-1-ylpropanamide
CID 80548594

Frequently Asked Questions

What is the IUPAC name of imidazolidin-1-ylurea;1-iodoprop-1-enyl N-butylcarbamate?
The IUPAC name of imidazolidin-1-ylurea;1-iodoprop-1-enyl N-butylcarbamate (CID 170172763) is imidazolidin-1-ylurea;1-iodoprop-1-enyl N-butylcarbamate.
What is the SMILES notation for imidazolidin-1-ylurea;1-iodoprop-1-enyl N-butylcarbamate?
The canonical SMILES for imidazolidin-1-ylurea;1-iodoprop-1-enyl N-butylcarbamate is CC=C(I)OC(=O)NCCCC.NC(=O)NN1CCNC1.
What is the InChIKey of imidazolidin-1-ylurea;1-iodoprop-1-enyl N-butylcarbamate?
The InChIKey is IKVFFIKSTZPQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14INO2.C4H10N4O/c1-3-5-6-10-8(11)12-7(9)4-2;5-4(9)7-8-2-1-6-3-8/h4H,3,5-6H2,1-2H3,(H,10,11);6H,1-3H2,(H3,5,7,9).
What are the key properties of imidazolidin-1-ylurea;1-iodoprop-1-enyl N-butylcarbamate?
imidazolidin-1-ylurea;1-iodoprop-1-enyl N-butylcarbamate has a molecular weight of 413.26 g/mol, XLogP of 1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for imidazolidin-1-ylurea;1-iodoprop-1-enyl N-butylcarbamate is sourced from PubChem (CID 170172763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).