ethyl N-(3-methoxy-4-methylthiadiazol-3-ium-5-yl)carbamate

C7H12N3O3S+ — CID 3403981

IUPACethyl N-(3-methoxy-4-methylthiadiazol-3-ium-5-yl)carbamate
SMILESCCOC(=O)Nc1sn[n+](OC)c1C
InChIInChI=1S/C7H11N3O3S/c1-4-13-7(11)8-6-5(2)10(12-3)9-14-6/h4H2,1-3H3/p+1
InChIKeyFVYRDCQAIDVHDQ-UHFFFAOYSA-O
MW218.26 g/mol
LogP0.37
Rot. Bonds3

About ethyl N-(3-methoxy-4-methylthiadiazol-3-ium-5-yl)carbamate

ethyl N-(3-methoxy-4-methylthiadiazol-3-ium-5-yl)carbamate (PubChem CID 3403981) has the molecular formula C7H12N3O3S+ and a molecular weight of 218.26 g/mol. Its IUPAC name is ethyl N-(3-methoxy-4-methylthiadiazol-3-ium-5-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(3-methoxy-4-methylthiadiazol-3-ium-5-yl)carbamate
PubChem CID3403981
Molecular FormulaC7H12N3O3S+
Molecular Weight218.26 g/mol
Exact Mass218.06
IUPAC Nameethyl N-(3-methoxy-4-methylthiadiazol-3-ium-5-yl)carbamate
SMILESCCOC(=O)Nc1sn[n+](OC)c1C
InChIInChI=1S/C7H11N3O3S/c1-4-13-7(11)8-6-5(2)10(12-3)9-14-6/h4H2,1-3H3/p+1
InChIKeyFVYRDCQAIDVHDQ-UHFFFAOYSA-O
XLogP0.37
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-methoxy-4-methylthiadiazol-3-ium-5-yl)carbamate?
The IUPAC name of ethyl N-(3-methoxy-4-methylthiadiazol-3-ium-5-yl)carbamate (CID 3403981) is ethyl N-(3-methoxy-4-methylthiadiazol-3-ium-5-yl)carbamate.
What is the SMILES notation for ethyl N-(3-methoxy-4-methylthiadiazol-3-ium-5-yl)carbamate?
The canonical SMILES for ethyl N-(3-methoxy-4-methylthiadiazol-3-ium-5-yl)carbamate is CCOC(=O)Nc1sn[n+](OC)c1C.
What is the InChIKey of ethyl N-(3-methoxy-4-methylthiadiazol-3-ium-5-yl)carbamate?
The InChIKey is FVYRDCQAIDVHDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11N3O3S/c1-4-13-7(11)8-6-5(2)10(12-3)9-14-6/h4H2,1-3H3/p+1.
What are the key properties of ethyl N-(3-methoxy-4-methylthiadiazol-3-ium-5-yl)carbamate?
ethyl N-(3-methoxy-4-methylthiadiazol-3-ium-5-yl)carbamate has a molecular weight of 218.26 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-methoxy-4-methylthiadiazol-3-ium-5-yl)carbamate is sourced from PubChem (CID 3403981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).