(6-isocyanato-3,3,5,5-tetramethylhexyl)urea

C12H23N3O2 — CID 174815612

IUPAC(6-isocyanato-3,3,5,5-tetramethylhexyl)urea
SMILESCC(C)(CCNC(N)=O)CC(C)(C)CN=C=O
InChIInChI=1S/C12H23N3O2/c1-11(2,5-6-15-10(13)17)7-12(3,4)8-14-9-16/h5-8H2,1-4H3,(H3,13,15,17)
InChIKeyLZVITMKCJZIZGX-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.82
Rot. Bonds7

About (6-isocyanato-3,3,5,5-tetramethylhexyl)urea

(6-isocyanato-3,3,5,5-tetramethylhexyl)urea (PubChem CID 174815612) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is (6-isocyanato-3,3,5,5-tetramethylhexyl)urea.

Molecular Properties

Compound Name(6-isocyanato-3,3,5,5-tetramethylhexyl)urea
PubChem CID174815612
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name(6-isocyanato-3,3,5,5-tetramethylhexyl)urea
SMILESCC(C)(CCNC(N)=O)CC(C)(C)CN=C=O
InChIInChI=1S/C12H23N3O2/c1-11(2,5-6-15-10(13)17)7-12(3,4)8-14-9-16/h5-8H2,1-4H3,(H3,13,15,17)
InChIKeyLZVITMKCJZIZGX-UHFFFAOYSA-N
XLogP1.82
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-3,3-dimethylbutyl)urea
CID 163934106
4-isocyanato-3,3-dimethylbutanoic acid
CID 147028528
1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane
CID 150450832
1-chloro-3-isocyanato-2,2-dimethylpropane
CID 19819112
(4-amino-4-methylpentyl)urea
CID 146343367
1,5-diisocyanato-2,2-dimethylhexane
CID 141090156
2-(3,3-dimethylbutylamino)ethylurea
CID 83109796
1-tert-butyl-3-[4-(carbamoylamino)butyl]urea
CID 129172648
N-[2-(carbamoylamino)ethyl]-2-cyano-2-methylpropanamide
CID 78993885
2-(dimethylamino)ethylurea
CID 16785331
ethane;2-hydroxyethylurea
CID 144763401
tert-butyl N-(5-bromo-3,3,5-trimethylhexyl)carbamate
CID 166705207

Frequently Asked Questions

What is the IUPAC name of (6-isocyanato-3,3,5,5-tetramethylhexyl)urea?
The IUPAC name of (6-isocyanato-3,3,5,5-tetramethylhexyl)urea (CID 174815612) is (6-isocyanato-3,3,5,5-tetramethylhexyl)urea.
What is the SMILES notation for (6-isocyanato-3,3,5,5-tetramethylhexyl)urea?
The canonical SMILES for (6-isocyanato-3,3,5,5-tetramethylhexyl)urea is CC(C)(CCNC(N)=O)CC(C)(C)CN=C=O.
What is the InChIKey of (6-isocyanato-3,3,5,5-tetramethylhexyl)urea?
The InChIKey is LZVITMKCJZIZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-11(2,5-6-15-10(13)17)7-12(3,4)8-14-9-16/h5-8H2,1-4H3,(H3,13,15,17).
What are the key properties of (6-isocyanato-3,3,5,5-tetramethylhexyl)urea?
(6-isocyanato-3,3,5,5-tetramethylhexyl)urea has a molecular weight of 241.33 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-isocyanato-3,3,5,5-tetramethylhexyl)urea is sourced from PubChem (CID 174815612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).