ethyl N-(3,4-dimethylthiadiazol-3-ium-5-yl)carbamate

C7H12N3O2S+ — CID 5149875

IUPACethyl N-(3,4-dimethylthiadiazol-3-ium-5-yl)carbamate
SMILESCCOC(=O)Nc1sn[n+](C)c1C
InChIInChI=1S/C7H11N3O2S/c1-4-12-7(11)8-6-5(2)10(3)9-13-6/h4H2,1-3H3/p+1
InChIKeyZDRSZODSIFJIET-UHFFFAOYSA-O
MW202.26 g/mol
LogP0.84
Rot. Bonds2

About ethyl N-(3,4-dimethylthiadiazol-3-ium-5-yl)carbamate

ethyl N-(3,4-dimethylthiadiazol-3-ium-5-yl)carbamate (PubChem CID 5149875) has the molecular formula C7H12N3O2S+ and a molecular weight of 202.26 g/mol. Its IUPAC name is ethyl N-(3,4-dimethylthiadiazol-3-ium-5-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(3,4-dimethylthiadiazol-3-ium-5-yl)carbamate
PubChem CID5149875
Molecular FormulaC7H12N3O2S+
Molecular Weight202.26 g/mol
Exact Mass202.06
IUPAC Nameethyl N-(3,4-dimethylthiadiazol-3-ium-5-yl)carbamate
SMILESCCOC(=O)Nc1sn[n+](C)c1C
InChIInChI=1S/C7H11N3O2S/c1-4-12-7(11)8-6-5(2)10(3)9-13-6/h4H2,1-3H3/p+1
InChIKeyZDRSZODSIFJIET-UHFFFAOYSA-O
XLogP0.84
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dimethylthiadiazol-3-ium-5-yl)carbamate?
The IUPAC name of ethyl N-(3,4-dimethylthiadiazol-3-ium-5-yl)carbamate (CID 5149875) is ethyl N-(3,4-dimethylthiadiazol-3-ium-5-yl)carbamate.
What is the SMILES notation for ethyl N-(3,4-dimethylthiadiazol-3-ium-5-yl)carbamate?
The canonical SMILES for ethyl N-(3,4-dimethylthiadiazol-3-ium-5-yl)carbamate is CCOC(=O)Nc1sn[n+](C)c1C.
What is the InChIKey of ethyl N-(3,4-dimethylthiadiazol-3-ium-5-yl)carbamate?
The InChIKey is ZDRSZODSIFJIET-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11N3O2S/c1-4-12-7(11)8-6-5(2)10(3)9-13-6/h4H2,1-3H3/p+1.
What are the key properties of ethyl N-(3,4-dimethylthiadiazol-3-ium-5-yl)carbamate?
ethyl N-(3,4-dimethylthiadiazol-3-ium-5-yl)carbamate has a molecular weight of 202.26 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3,4-dimethylthiadiazol-3-ium-5-yl)carbamate is sourced from PubChem (CID 5149875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).