propan-2-yl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate

C7H11N3O3S — CID 4921265

IUPACpropan-2-yl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate
SMILESCc1c(NC(=O)OC(C)C)sn[n+]1[O-]
InChIInChI=1S/C7H11N3O3S/c1-4(2)13-7(11)8-6-5(3)10(12)9-14-6/h4H,1-3H3,(H,8,11)
InChIKeyHZZULLVKVQJPIH-UHFFFAOYSA-N
MW217.25 g/mol
LogP1.04
Rot. Bonds2

About propan-2-yl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate

propan-2-yl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate (PubChem CID 4921265) has the molecular formula C7H11N3O3S and a molecular weight of 217.25 g/mol. Its IUPAC name is propan-2-yl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate
PubChem CID4921265
Molecular FormulaC7H11N3O3S
Molecular Weight217.25 g/mol
Exact Mass217.05
IUPAC Namepropan-2-yl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate
SMILESCc1c(NC(=O)OC(C)C)sn[n+]1[O-]
InChIInChI=1S/C7H11N3O3S/c1-4(2)13-7(11)8-6-5(3)10(12)9-14-6/h4H,1-3H3,(H,8,11)
InChIKeyHZZULLVKVQJPIH-UHFFFAOYSA-N
XLogP1.04
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 51.04
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 propan-2-yl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate?
The IUPAC name of propan-2-yl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate (CID 4921265) is propan-2-yl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate.
What is the SMILES notation for propan-2-yl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate?
The canonical SMILES for propan-2-yl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate is Cc1c(NC(=O)OC(C)C)sn[n+]1[O-].
What is the InChIKey of propan-2-yl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate?
The InChIKey is HZZULLVKVQJPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3S/c1-4(2)13-7(11)8-6-5(3)10(12)9-14-6/h4H,1-3H3,(H,8,11).
What are the key properties of propan-2-yl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate?
propan-2-yl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate has a molecular weight of 217.25 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(4-methyl-3-oxidothiadiazol-3-ium-5-yl)carbamate is sourced from PubChem (CID 4921265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).