2-(2-methyl-5-nitrosoimidazol-1-yl)ethyl N-[2-(2-hydroxyethyldisulfanyl)ethyl]carbamate

C11H18N4O4S2 — CID 88956662

IUPAC2-(2-methyl-5-nitrosoimidazol-1-yl)ethyl N-[2-(2-hydroxyethyldisulfanyl)ethyl]carbamate
SMILESCc1ncc(N=O)n1CCOC(=O)NCCSSCCO
InChIInChI=1S/C11H18N4O4S2/c1-9-13-8-10(14-18)15(9)3-5-19-11(17)12-2-6-20-21-7-4-16/h8,16H,2-7H2,1H3,(H,12,17)
InChIKeyKKQWOKRLRDBNHG-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.69
Rot. Bonds10

About 2-(2-methyl-5-nitrosoimidazol-1-yl)ethyl N-[2-(2-hydroxyethyldisulfanyl)ethyl]carbamate

2-(2-methyl-5-nitrosoimidazol-1-yl)ethyl N-[2-(2-hydroxyethyldisulfanyl)ethyl]carbamate (PubChem CID 88956662) has the molecular formula C11H18N4O4S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(2-methyl-5-nitrosoimidazol-1-yl)ethyl N-[2-(2-hydroxyethyldisulfanyl)ethyl]carbamate.

Molecular Properties

Compound Name2-(2-methyl-5-nitrosoimidazol-1-yl)ethyl N-[2-(2-hydroxyethyldisulfanyl)ethyl]carbamate
PubChem CID88956662
Molecular FormulaC11H18N4O4S2
Molecular Weight334.42 g/mol
Exact Mass334.08
IUPAC Name2-(2-methyl-5-nitrosoimidazol-1-yl)ethyl N-[2-(2-hydroxyethyldisulfanyl)ethyl]carbamate
SMILESCc1ncc(N=O)n1CCOC(=O)NCCSSCCO
InChIInChI=1S/C11H18N4O4S2/c1-9-13-8-10(14-18)15(9)3-5-19-11(17)12-2-6-20-21-7-4-16/h8,16H,2-7H2,1H3,(H,12,17)
InChIKeyKKQWOKRLRDBNHG-UHFFFAOYSA-N
XLogP1.69
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitrosoimidazol-1-yl)ethyl N-[2-(2-hydroxyethyldisulfanyl)ethyl]carbamate?
The IUPAC name of 2-(2-methyl-5-nitrosoimidazol-1-yl)ethyl N-[2-(2-hydroxyethyldisulfanyl)ethyl]carbamate (CID 88956662) is 2-(2-methyl-5-nitrosoimidazol-1-yl)ethyl N-[2-(2-hydroxyethyldisulfanyl)ethyl]carbamate.
What is the SMILES notation for 2-(2-methyl-5-nitrosoimidazol-1-yl)ethyl N-[2-(2-hydroxyethyldisulfanyl)ethyl]carbamate?
The canonical SMILES for 2-(2-methyl-5-nitrosoimidazol-1-yl)ethyl N-[2-(2-hydroxyethyldisulfanyl)ethyl]carbamate is Cc1ncc(N=O)n1CCOC(=O)NCCSSCCO.
What is the InChIKey of 2-(2-methyl-5-nitrosoimidazol-1-yl)ethyl N-[2-(2-hydroxyethyldisulfanyl)ethyl]carbamate?
The InChIKey is KKQWOKRLRDBNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S2/c1-9-13-8-10(14-18)15(9)3-5-19-11(17)12-2-6-20-21-7-4-16/h8,16H,2-7H2,1H3,(H,12,17).
What are the key properties of 2-(2-methyl-5-nitrosoimidazol-1-yl)ethyl N-[2-(2-hydroxyethyldisulfanyl)ethyl]carbamate?
2-(2-methyl-5-nitrosoimidazol-1-yl)ethyl N-[2-(2-hydroxyethyldisulfanyl)ethyl]carbamate has a molecular weight of 334.42 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitrosoimidazol-1-yl)ethyl N-[2-(2-hydroxyethyldisulfanyl)ethyl]carbamate is sourced from PubChem (CID 88956662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).