3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea

C17H29N5O4 — CID 59554658

IUPAC3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea
SMILESCN(C(=O)NCCCCCCN=C=O)C(=O)NCCCCCCN=C=O
InChIInChI=1S/C17H29N5O4/c1-22(16(25)20-12-8-4-2-6-10-18-14-23)17(26)21-13-9-5-3-7-11-19-15-24/h2-13H2,1H3,(H,20,25)(H,21,26)
InChIKeyUYDXZNQHAGFFFE-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.13
Rot. Bonds14

About 3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea

3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea (PubChem CID 59554658) has the molecular formula C17H29N5O4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea.

Molecular Properties

Compound Name3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea
PubChem CID59554658
Molecular FormulaC17H29N5O4
Molecular Weight367.45 g/mol
Exact Mass367.22
IUPAC Name3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea
SMILESCN(C(=O)NCCCCCCN=C=O)C(=O)NCCCCCCN=C=O
InChIInChI=1S/C17H29N5O4/c1-22(16(25)20-12-8-4-2-6-10-18-14-23)17(26)21-13-9-5-3-7-11-19-15-24/h2-13H2,1H3,(H,20,25)(H,21,26)
InChIKeyUYDXZNQHAGFFFE-UHFFFAOYSA-N
XLogP2.13
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea
CID 88951676
N-(4-isocyanatobutyl)-2-methylprop-2-enamide
CID 87112156
1,3-bis(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea;1,3-bis(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea
CID 158686755
2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate
CID 134398370
17-isocyanatoheptadecylcarbamodithioic acid
CID 87691151
12-isocyanatododecylcarbamodithioic acid
CID 87691170
22-isocyanatodocosylcarbamodithioic acid
CID 87691393
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
3-butyl-1-(butylcarbamoyl)-1-methylurea
CID 173294648

Frequently Asked Questions

What is the IUPAC name of 3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea?
The IUPAC name of 3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea (CID 59554658) is 3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea.
What is the SMILES notation for 3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea?
The canonical SMILES for 3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea is CN(C(=O)NCCCCCCN=C=O)C(=O)NCCCCCCN=C=O.
What is the InChIKey of 3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea?
The InChIKey is UYDXZNQHAGFFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O4/c1-22(16(25)20-12-8-4-2-6-10-18-14-23)17(26)21-13-9-5-3-7-11-19-15-24/h2-13H2,1H3,(H,20,25)(H,21,26).
What are the key properties of 3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea?
3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea has a molecular weight of 367.45 g/mol, XLogP of 2.13, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea is sourced from PubChem (CID 59554658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).