1-carbamoyl-3-[6-[[carbamoyl(isocyanato)carbamoyl]-isocyanatoamino]hexyl]-1,3-diisocyanatourea

C14H16N10O8 — CID 141013391

IUPAC1-carbamoyl-3-[6-[[carbamoyl(isocyanato)carbamoyl]-isocyanatoamino]hexyl]-1,3-diisocyanatourea
SMILESNC(=O)N(N=C=O)C(=O)N(CCCCCCN(N=C=O)C(=O)N(N=C=O)C(N)=O)N=C=O
InChIInChI=1S/C14H16N10O8/c15-11(29)23(19-9-27)13(31)21(17-7-25)5-3-1-2-4-6-22(18-8-26)14(32)24(12(16)30)20-10-28/h1-6H2,(H2,15,29)(H2,16,30)
InChIKeyUZJIMIDHYKYPNH-UHFFFAOYSA-N
MW452.34 g/mol
LogP-0.84
Rot. Bonds11

About 1-carbamoyl-3-[6-[[carbamoyl(isocyanato)carbamoyl]-isocyanatoamino]hexyl]-1,3-diisocyanatourea

1-carbamoyl-3-[6-[[carbamoyl(isocyanato)carbamoyl]-isocyanatoamino]hexyl]-1,3-diisocyanatourea (PubChem CID 141013391) has the molecular formula C14H16N10O8 and a molecular weight of 452.34 g/mol. Its IUPAC name is 1-carbamoyl-3-[6-[[carbamoyl(isocyanato)carbamoyl]-isocyanatoamino]hexyl]-1,3-diisocyanatourea.

Molecular Properties

Compound Name1-carbamoyl-3-[6-[[carbamoyl(isocyanato)carbamoyl]-isocyanatoamino]hexyl]-1,3-diisocyanatourea
PubChem CID141013391
Molecular FormulaC14H16N10O8
Molecular Weight452.34 g/mol
Exact Mass452.12
IUPAC Name1-carbamoyl-3-[6-[[carbamoyl(isocyanato)carbamoyl]-isocyanatoamino]hexyl]-1,3-diisocyanatourea
SMILESNC(=O)N(N=C=O)C(=O)N(CCCCCCN(N=C=O)C(=O)N(N=C=O)C(N)=O)N=C=O
InChIInChI=1S/C14H16N10O8/c15-11(29)23(19-9-27)13(31)21(17-7-25)5-3-1-2-4-6-22(18-8-26)14(32)24(12(16)30)20-10-28/h1-6H2,(H2,15,29)(H2,16,30)
InChIKeyUZJIMIDHYKYPNH-UHFFFAOYSA-N
XLogP-0.84
TPSA251.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.34
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-1-isocyanatourea
CID 140514454
1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea
CID 174875426
1-amino-1-[5-[amino(carbamoyl)amino]pentyl]urea;dihydrochloride
CID 174463274
carbamoylurea;1,6-diisocyanatohexane
CID 160742694
1-(4-methoxybutyl)-1-nitrosourea
CID 13445105
1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
1-butyl-1-dodecylurea
CID 168918855
1-chloro-1-hexylurea
CID 175264526
1-dodecyl-1-sulfanylurea
CID 57291186
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
N-hydroxy-N-isocyanatoheptanamide
CID 87681790
1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea
CID 88951676

Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-3-[6-[[carbamoyl(isocyanato)carbamoyl]-isocyanatoamino]hexyl]-1,3-diisocyanatourea?
The IUPAC name of 1-carbamoyl-3-[6-[[carbamoyl(isocyanato)carbamoyl]-isocyanatoamino]hexyl]-1,3-diisocyanatourea (CID 141013391) is 1-carbamoyl-3-[6-[[carbamoyl(isocyanato)carbamoyl]-isocyanatoamino]hexyl]-1,3-diisocyanatourea.
What is the SMILES notation for 1-carbamoyl-3-[6-[[carbamoyl(isocyanato)carbamoyl]-isocyanatoamino]hexyl]-1,3-diisocyanatourea?
The canonical SMILES for 1-carbamoyl-3-[6-[[carbamoyl(isocyanato)carbamoyl]-isocyanatoamino]hexyl]-1,3-diisocyanatourea is NC(=O)N(N=C=O)C(=O)N(CCCCCCN(N=C=O)C(=O)N(N=C=O)C(N)=O)N=C=O.
What is the InChIKey of 1-carbamoyl-3-[6-[[carbamoyl(isocyanato)carbamoyl]-isocyanatoamino]hexyl]-1,3-diisocyanatourea?
The InChIKey is UZJIMIDHYKYPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N10O8/c15-11(29)23(19-9-27)13(31)21(17-7-25)5-3-1-2-4-6-22(18-8-26)14(32)24(12(16)30)20-10-28/h1-6H2,(H2,15,29)(H2,16,30).
What are the key properties of 1-carbamoyl-3-[6-[[carbamoyl(isocyanato)carbamoyl]-isocyanatoamino]hexyl]-1,3-diisocyanatourea?
1-carbamoyl-3-[6-[[carbamoyl(isocyanato)carbamoyl]-isocyanatoamino]hexyl]-1,3-diisocyanatourea has a molecular weight of 452.34 g/mol, XLogP of -0.84, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-3-[6-[[carbamoyl(isocyanato)carbamoyl]-isocyanatoamino]hexyl]-1,3-diisocyanatourea is sourced from PubChem (CID 141013391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).