1-methyl-3-[5-(3-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-ol

C12H20N4O2S — CID 21447825

IUPAC1-methyl-3-[5-(3-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-ol
SMILESCC1CCC(c2nnc([N+]3([O-])CN(C)CC3O)s2)C1
InChIInChI=1S/C12H20N4O2S/c1-8-3-4-9(5-8)11-13-14-12(19-11)16(18)7-15(2)6-10(16)17/h8-10,17H,3-7H2,1-2H3
InChIKeyHTGQOTHHNOACLJ-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.47
Rot. Bonds2

About 1-methyl-3-[5-(3-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-ol

1-methyl-3-[5-(3-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-ol (PubChem CID 21447825) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-methyl-3-[5-(3-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-ol.

Molecular Properties

Compound Name1-methyl-3-[5-(3-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-ol
PubChem CID21447825
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name1-methyl-3-[5-(3-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-ol
SMILESCC1CCC(c2nnc([N+]3([O-])CN(C)CC3O)s2)C1
InChIInChI=1S/C12H20N4O2S/c1-8-3-4-9(5-8)11-13-14-12(19-11)16(18)7-15(2)6-10(16)17/h8-10,17H,3-7H2,1-2H3
InChIKeyHTGQOTHHNOACLJ-UHFFFAOYSA-N
XLogP1.47
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[5-(3-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-(3-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-ol?
The IUPAC name of 1-methyl-3-[5-(3-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-ol (CID 21447825) is 1-methyl-3-[5-(3-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-ol.
What is the SMILES notation for 1-methyl-3-[5-(3-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-ol?
The canonical SMILES for 1-methyl-3-[5-(3-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-ol is CC1CCC(c2nnc([N+]3([O-])CN(C)CC3O)s2)C1.
What is the InChIKey of 1-methyl-3-[5-(3-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-ol?
The InChIKey is HTGQOTHHNOACLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-8-3-4-9(5-8)11-13-14-12(19-11)16(18)7-15(2)6-10(16)17/h8-10,17H,3-7H2,1-2H3.
What are the key properties of 1-methyl-3-[5-(3-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-ol?
1-methyl-3-[5-(3-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-ol has a molecular weight of 284.38 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-(3-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-ol is sourced from PubChem (CID 21447825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).