5-phenylspiro[3H-1,3,4-thiadiazole-2,2'-adamantane]

C17H20N2S — CID 2258183

IUPAC5-phenylspiro[3H-1,3,4-thiadiazole-2,2'-adamantane]
SMILESc1ccc(C2=NNC3(S2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C17H20N2S/c1-2-4-13(5-3-1)16-18-19-17(20-16)14-7-11-6-12(9-14)10-15(17)8-11/h1-5,11-12,14-15,19H,6-10H2
InChIKeySUBSLBGGPRTQTR-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.84
Rot. Bonds1

About 5-phenylspiro[3H-1,3,4-thiadiazole-2,2'-adamantane]

5-phenylspiro[3H-1,3,4-thiadiazole-2,2'-adamantane] (PubChem CID 2258183) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 5-phenylspiro[3H-1,3,4-thiadiazole-2,2'-adamantane].

Molecular Properties

Compound Name5-phenylspiro[3H-1,3,4-thiadiazole-2,2'-adamantane]
PubChem CID2258183
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name5-phenylspiro[3H-1,3,4-thiadiazole-2,2'-adamantane]
SMILESc1ccc(C2=NNC3(S2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C17H20N2S/c1-2-4-13(5-3-1)16-18-19-17(20-16)14-7-11-6-12(9-14)10-15(17)8-11/h1-5,11-12,14-15,19H,6-10H2
InChIKeySUBSLBGGPRTQTR-UHFFFAOYSA-N
XLogP3.84
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-phenylspiro[3H-1,3,4-thiadiazole-2,2'-adamantane]?
The IUPAC name of 5-phenylspiro[3H-1,3,4-thiadiazole-2,2'-adamantane] (CID 2258183) is 5-phenylspiro[3H-1,3,4-thiadiazole-2,2'-adamantane].
What is the SMILES notation for 5-phenylspiro[3H-1,3,4-thiadiazole-2,2'-adamantane]?
The canonical SMILES for 5-phenylspiro[3H-1,3,4-thiadiazole-2,2'-adamantane] is c1ccc(C2=NNC3(S2)C2CC4CC(C2)CC3C4)cc1.
What is the InChIKey of 5-phenylspiro[3H-1,3,4-thiadiazole-2,2'-adamantane]?
The InChIKey is SUBSLBGGPRTQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-2-4-13(5-3-1)16-18-19-17(20-16)14-7-11-6-12(9-14)10-15(17)8-11/h1-5,11-12,14-15,19H,6-10H2.
What are the key properties of 5-phenylspiro[3H-1,3,4-thiadiazole-2,2'-adamantane]?
5-phenylspiro[3H-1,3,4-thiadiazole-2,2'-adamantane] has a molecular weight of 284.43 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylspiro[3H-1,3,4-thiadiazole-2,2'-adamantane] is sourced from PubChem (CID 2258183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).