2-(3-butyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole

C10H15F3N4OS — CID 88841597

IUPAC2-(3-butyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCCCN1CC[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C10H15F3N4OS/c1-2-3-4-16-5-6-17(18,7-16)9-15-14-8(19-9)10(11,12)13/h2-7H2,1H3
InChIKeyVULMXEZJOJRHLD-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.44
Rot. Bonds4

About 2-(3-butyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole

2-(3-butyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 88841597) has the molecular formula C10H15F3N4OS and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-(3-butyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-butyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID88841597
Molecular FormulaC10H15F3N4OS
Molecular Weight296.32 g/mol
Exact Mass296.09
IUPAC Name2-(3-butyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCCCN1CC[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C10H15F3N4OS/c1-2-3-4-16-5-6-17(18,7-16)9-15-14-8(19-9)10(11,12)13/h2-7H2,1H3
InChIKeyVULMXEZJOJRHLD-UHFFFAOYSA-N
XLogP2.44
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-butyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 88841597) is 2-(3-butyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-butyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-butyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is CCCCN1CC[N+]([O-])(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 2-(3-butyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is VULMXEZJOJRHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4OS/c1-2-3-4-16-5-6-17(18,7-16)9-15-14-8(19-9)10(11,12)13/h2-7H2,1H3.
What are the key properties of 2-(3-butyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-(3-butyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 296.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-1-oxidoimidazolidin-1-ium-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 88841597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).