2-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine

C17H16N3S+ — CID 509171

IUPAC2-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESNc1nc(-c2ccccc2)[n+](C2Cc3ccccc3C2)s1
InChIInChI=1S/C17H15N3S/c18-17-19-16(12-6-2-1-3-7-12)20(21-17)15-10-13-8-4-5-9-14(13)11-15/h1-9,15,18H,10-11H2/p+1
InChIKeyJJRYHMUPPXRYBL-UHFFFAOYSA-O
MW294.40 g/mol
LogP3.02
Rot. Bonds2

About 2-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine

2-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine (PubChem CID 509171) has the molecular formula C17H16N3S+ and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
PubChem CID509171
Molecular FormulaC17H16N3S+
Molecular Weight294.40 g/mol
Exact Mass294.11
IUPAC Name2-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESNc1nc(-c2ccccc2)[n+](C2Cc3ccccc3C2)s1
InChIInChI=1S/C17H15N3S/c18-17-19-16(12-6-2-1-3-7-12)20(21-17)15-10-13-8-4-5-9-14(13)11-15/h1-9,15,18H,10-11H2/p+1
InChIKeyJJRYHMUPPXRYBL-UHFFFAOYSA-O
XLogP3.02
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cyto4A7
CID 2810767
1,2,4-Thiadiazolium, 5-amino-2-(2-naphthalenylmethyl)-3-phenyl-
CID 509169
3,5-Bis(2-methylphenyl)-1,2,4-thiadiazole
CID 101905789
2-Benzyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
CID 509136
1,2,4-Thiadiazolium, 5-amino-2-(1-naphthalenylmethyl)-3-phenyl-
CID 509150
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 97074426
1,2,4-Thiadiazol-5-amine, N-benzyl-3-phenyl-
CID 563747
N-cyclohexyl-3-phenyl-1,2,4-thiadiazol-5-amine
CID 12725099
3-(5-fluoro-2-methylphenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65268994
3-(4-fluoro-2-methylphenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 81281598
N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-phenyl-1,2,4-thiadiazol-5-amine
CID 132345400
1-(2,3-dihydro-1H-inden-2-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 39741179

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The IUPAC name of 2-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine (CID 509171) is 2-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine is Nc1nc(-c2ccccc2)[n+](C2Cc3ccccc3C2)s1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The InChIKey is JJRYHMUPPXRYBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15N3S/c18-17-19-16(12-6-2-1-3-7-12)20(21-17)15-10-13-8-4-5-9-14(13)11-15/h1-9,15,18H,10-11H2/p+1.
What are the key properties of 2-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
2-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine has a molecular weight of 294.40 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine is sourced from PubChem (CID 509171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).