2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-diethylcarbamodithioate

C11H18N4O2S2 — CID 45112689

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C11H18N4O2S2/c1-4-13(5-2)11(18)19-7-6-14-9(3)12-8-10(14)15(16)17/h8H,4-7H2,1-3H3
InChIKeyMSAXAXRZBDWMNB-UHFFFAOYSA-N
MW302.43 g/mol
LogP2.46
Rot. Bonds6

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-diethylcarbamodithioate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-diethylcarbamodithioate (PubChem CID 45112689) has the molecular formula C11H18N4O2S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-diethylcarbamodithioate
PubChem CID45112689
Molecular FormulaC11H18N4O2S2
Molecular Weight302.43 g/mol
Exact Mass302.09
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C11H18N4O2S2/c1-4-13(5-2)11(18)19-7-6-14-9(3)12-8-10(14)15(16)17/h8H,4-7H2,1-3H3
InChIKeyMSAXAXRZBDWMNB-UHFFFAOYSA-N
XLogP2.46
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-diethylcarbamodithioate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-diethylcarbamodithioate (CID 45112689) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-diethylcarbamodithioate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-diethylcarbamodithioate?
The InChIKey is MSAXAXRZBDWMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S2/c1-4-13(5-2)11(18)19-7-6-14-9(3)12-8-10(14)15(16)17/h8H,4-7H2,1-3H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-diethylcarbamodithioate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-diethylcarbamodithioate has a molecular weight of 302.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 45112689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).