4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium

C6H11N2S+ — CID 156686416

IUPAC4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium
SMILESCC(C)c1nsc[n+]1C
InChIInChI=1S/C6H11N2S/c1-5(2)6-7-9-4-8(6)3/h4-5H,1-3H3/q+1
InChIKeyVCXJROKTXOUMQC-UHFFFAOYSA-N
MW143.23 g/mol
LogP1.09
Rot. Bonds1

About 4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium

4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium (PubChem CID 156686416) has the molecular formula C6H11N2S+ and a molecular weight of 143.23 g/mol. Its IUPAC name is 4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium.

Molecular Properties

Compound Name4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium
PubChem CID156686416
Molecular FormulaC6H11N2S+
Molecular Weight143.23 g/mol
Exact Mass143.06
IUPAC Name4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium
SMILESCC(C)c1nsc[n+]1C
InChIInChI=1S/C6H11N2S/c1-5(2)6-7-9-4-8(6)3/h4-5H,1-3H3/q+1
InChIKeyVCXJROKTXOUMQC-UHFFFAOYSA-N
XLogP1.09
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium?
The IUPAC name of 4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium (CID 156686416) is 4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium.
What is the SMILES notation for 4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium?
The canonical SMILES for 4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium is CC(C)c1nsc[n+]1C.
What is the InChIKey of 4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium?
The InChIKey is VCXJROKTXOUMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2S/c1-5(2)6-7-9-4-8(6)3/h4-5H,1-3H3/q+1.
What are the key properties of 4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium?
4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium has a molecular weight of 143.23 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium is sourced from PubChem (CID 156686416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).