1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea

C13H18N6O5 — CID 20697110

IUPAC1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea
SMILESO=C=NCCCCCCN(C(=O)NCN=C=O)C(=O)NCN=C=O
InChIInChI=1S/C13H18N6O5/c20-9-14-5-3-1-2-4-6-19(12(23)17-7-15-10-21)13(24)18-8-16-11-22/h1-8H2,(H,17,23)(H,18,24)
InChIKeyHCZNOUHWBJNRKF-UHFFFAOYSA-N
MW338.32 g/mol
LogP0.19
Rot. Bonds11

About 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea

1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea (PubChem CID 20697110) has the molecular formula C13H18N6O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea.

Molecular Properties

Compound Name1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea
PubChem CID20697110
Molecular FormulaC13H18N6O5
Molecular Weight338.32 g/mol
Exact Mass338.13
IUPAC Name1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea
SMILESO=C=NCCCCCCN(C(=O)NCN=C=O)C(=O)NCN=C=O
InChIInChI=1S/C13H18N6O5/c20-9-14-5-3-1-2-4-6-19(12(23)17-7-15-10-21)13(24)18-8-16-11-22/h1-8H2,(H,17,23)(H,18,24)
InChIKeyHCZNOUHWBJNRKF-UHFFFAOYSA-N
XLogP0.19
TPSA149.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea?
The IUPAC name of 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea (CID 20697110) is 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea.
What is the SMILES notation for 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea?
The canonical SMILES for 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea is O=C=NCCCCCCN(C(=O)NCN=C=O)C(=O)NCN=C=O.
What is the InChIKey of 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea?
The InChIKey is HCZNOUHWBJNRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O5/c20-9-14-5-3-1-2-4-6-19(12(23)17-7-15-10-21)13(24)18-8-16-11-22/h1-8H2,(H,17,23)(H,18,24).
What are the key properties of 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea?
1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea has a molecular weight of 338.32 g/mol, XLogP of 0.19, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea is sourced from PubChem (CID 20697110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).