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

C13H18N6O5 — CID 20602899

IUPAC1-(1-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea
SMILESCCCCCC(N=C=O)N(C(=O)NCN=C=O)C(=O)NCN=C=O
InChIInChI=1S/C13H18N6O5/c1-2-3-4-5-11(18-10-22)19(12(23)16-6-14-8-20)13(24)17-7-15-9-21/h11H,2-7H2,1H3,(H,16,23)(H,17,24)
InChIKeyISKXNRRKOFJNRF-UHFFFAOYSA-N
MW338.32 g/mol
LogP0.54
Rot. Bonds10

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

1-(1-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea (PubChem CID 20602899) has the molecular formula C13H18N6O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 1-(1-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea.

Molecular Properties

Compound Name1-(1-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea
PubChem CID20602899
Molecular FormulaC13H18N6O5
Molecular Weight338.32 g/mol
Exact Mass338.13
IUPAC Name1-(1-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea
SMILESCCCCCC(N=C=O)N(C(=O)NCN=C=O)C(=O)NCN=C=O
InChIInChI=1S/C13H18N6O5/c1-2-3-4-5-11(18-10-22)19(12(23)16-6-14-8-20)13(24)17-7-15-9-21/h11H,2-7H2,1H3,(H,16,23)(H,17,24)
InChIKeyISKXNRRKOFJNRF-UHFFFAOYSA-N
XLogP0.54
TPSA149.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 50.54
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-(1-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea?
The IUPAC name of 1-(1-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea (CID 20602899) is 1-(1-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea.
What is the SMILES notation for 1-(1-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea?
The canonical SMILES for 1-(1-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea is CCCCCC(N=C=O)N(C(=O)NCN=C=O)C(=O)NCN=C=O.
What is the InChIKey of 1-(1-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea?
The InChIKey is ISKXNRRKOFJNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O5/c1-2-3-4-5-11(18-10-22)19(12(23)16-6-14-8-20)13(24)17-7-15-9-21/h11H,2-7H2,1H3,(H,16,23)(H,17,24).
What are the key properties of 1-(1-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea?
1-(1-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea has a molecular weight of 338.32 g/mol, XLogP of 0.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatohexyl)-3-(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea is sourced from PubChem (CID 20602899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).