2-methyl-4-(2-methylpropyl)thiadiazol-2-ium

C7H13N2S+ — CID 155657105

IUPAC2-methyl-4-(2-methylpropyl)thiadiazol-2-ium
SMILESCC(C)Cc1cs[n+](C)n1
InChIInChI=1S/C7H13N2S/c1-6(2)4-7-5-10-9(3)8-7/h5-6H,4H2,1-3H3/q+1
InChIKeyLOXHPCXHXIXTDQ-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.17
Rot. Bonds2

About 2-methyl-4-(2-methylpropyl)thiadiazol-2-ium

2-methyl-4-(2-methylpropyl)thiadiazol-2-ium (PubChem CID 155657105) has the molecular formula C7H13N2S+ and a molecular weight of 157.26 g/mol. Its IUPAC name is 2-methyl-4-(2-methylpropyl)thiadiazol-2-ium.

Molecular Properties

Compound Name2-methyl-4-(2-methylpropyl)thiadiazol-2-ium
PubChem CID155657105
Molecular FormulaC7H13N2S+
Molecular Weight157.26 g/mol
Exact Mass157.08
IUPAC Name2-methyl-4-(2-methylpropyl)thiadiazol-2-ium
SMILESCC(C)Cc1cs[n+](C)n1
InChIInChI=1S/C7H13N2S/c1-6(2)4-7-5-10-9(3)8-7/h5-6H,4H2,1-3H3/q+1
InChIKeyLOXHPCXHXIXTDQ-UHFFFAOYSA-N
XLogP1.17
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.17
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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Related Compounds

4-Propylthiadiazole
CID 12679018
4-Isopropyl-[1,2,3]thiadiazole
CID 12522270
Thiadiazolylcyclopropane
CID 57002534
Isobutylthiadiazole
CID 118148363
4-Butylthiadiazole
CID 19903308
4-Cyclobutylthiadiazole
CID 146168347
1-(Thiadiazol-4-yl)propane-1-thiol
CID 57280063
4-(2,2-Dimethylpropyl)thiadiazole
CID 58612134
4-(Cyclopropylmethyl)thiadiazole
CID 69450311
4-Butan-2-ylthiadiazole
CID 89062266
4-(3-Methylbutyl)thiadiazole
CID 138606593
4-(2-Methylbutan-2-yl)thiadiazole
CID 142062916

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylpropyl)thiadiazol-2-ium?
The IUPAC name of 2-methyl-4-(2-methylpropyl)thiadiazol-2-ium (CID 155657105) is 2-methyl-4-(2-methylpropyl)thiadiazol-2-ium.
What is the SMILES notation for 2-methyl-4-(2-methylpropyl)thiadiazol-2-ium?
The canonical SMILES for 2-methyl-4-(2-methylpropyl)thiadiazol-2-ium is CC(C)Cc1cs[n+](C)n1.
What is the InChIKey of 2-methyl-4-(2-methylpropyl)thiadiazol-2-ium?
The InChIKey is LOXHPCXHXIXTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2S/c1-6(2)4-7-5-10-9(3)8-7/h5-6H,4H2,1-3H3/q+1.
What are the key properties of 2-methyl-4-(2-methylpropyl)thiadiazol-2-ium?
2-methyl-4-(2-methylpropyl)thiadiazol-2-ium has a molecular weight of 157.26 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylpropyl)thiadiazol-2-ium is sourced from PubChem (CID 155657105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).