ethyl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate

C6H9N3O3S — CID 3732775

IUPACethyl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate
SMILESCCOC(=O)Nc1sn[n+]([O-])c1C
InChIInChI=1S/C6H9N3O3S/c1-3-12-6(10)7-5-4(2)9(11)8-13-5/h3H2,1-2H3,(H,7,10)
InChIKeyKFWLREHZCVQEOH-UHFFFAOYSA-N
MW203.22 g/mol
LogP0.65
Rot. Bonds2

About ethyl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate

ethyl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate (PubChem CID 3732775) has the molecular formula C6H9N3O3S and a molecular weight of 203.22 g/mol. Its IUPAC name is ethyl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate
PubChem CID3732775
Molecular FormulaC6H9N3O3S
Molecular Weight203.22 g/mol
Exact Mass203.04
IUPAC Nameethyl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate
SMILESCCOC(=O)Nc1sn[n+]([O-])c1C
InChIInChI=1S/C6H9N3O3S/c1-3-12-6(10)7-5-4(2)9(11)8-13-5/h3H2,1-2H3,(H,7,10)
InChIKeyKFWLREHZCVQEOH-UHFFFAOYSA-N
XLogP0.65
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate?
The IUPAC name of ethyl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate (CID 3732775) is ethyl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate.
What is the SMILES notation for ethyl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate?
The canonical SMILES for ethyl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate is CCOC(=O)Nc1sn[n+]([O-])c1C.
What is the InChIKey of ethyl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate?
The InChIKey is KFWLREHZCVQEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3S/c1-3-12-6(10)7-5-4(2)9(11)8-13-5/h3H2,1-2H3,(H,7,10).
What are the key properties of ethyl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate?
ethyl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate has a molecular weight of 203.22 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate is sourced from PubChem (CID 3732775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).