4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine iodide

C4H8IN3S — CID 12562135

IUPAC4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine iodide
SMILESCc1sc(N)n[n+]1C.[I-]
InChIInChI=1S/C4H8N3S.HI/c1-3-7(2)6-4(5)8-3;/h1-2H3,(H2,5,6);1H/q+1;/p-1
InChIKeyQGUKXNXCRQIHOK-UHFFFAOYSA-M
MW257.10 g/mol
LogP-3.14
Rot. Bonds

About 4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine iodide

4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine iodide (PubChem CID 12562135) has the molecular formula C4H8IN3S and a molecular weight of 257.10 g/mol. Its IUPAC name is 4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine iodide.

Molecular Properties

Compound Name4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine iodide
PubChem CID12562135
Molecular FormulaC4H8IN3S
Molecular Weight257.10 g/mol
Exact Mass256.95
IUPAC Name4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine iodide
SMILESCc1sc(N)n[n+]1C.[I-]
InChIInChI=1S/C4H8N3S.HI/c1-3-7(2)6-4(5)8-3;/h1-2H3,(H2,5,6);1H/q+1;/p-1
InChIKeyQGUKXNXCRQIHOK-UHFFFAOYSA-M
XLogP-3.14
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.10
LogP ≤ 5-3.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine iodide?
The IUPAC name of 4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine iodide (CID 12562135) is 4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine iodide.
What is the SMILES notation for 4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine iodide?
The canonical SMILES for 4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine iodide is Cc1sc(N)n[n+]1C.[I-].
What is the InChIKey of 4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine iodide?
The InChIKey is QGUKXNXCRQIHOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8N3S.HI/c1-3-7(2)6-4(5)8-3;/h1-2H3,(H2,5,6);1H/q+1;/p-1.
What are the key properties of 4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine iodide?
4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine iodide has a molecular weight of 257.10 g/mol, XLogP of -3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine iodide is sourced from PubChem (CID 12562135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).