2-(2-adamantyl)-5-iodo-1,3,4-thiadiazole

C12H15IN2S — CID 81096255

IUPAC2-(2-adamantyl)-5-iodo-1,3,4-thiadiazole
SMILESIc1nnc(C2C3CC4CC(C3)CC2C4)s1
InChIInChI=1S/C12H15IN2S/c13-12-15-14-11(16-12)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2
InChIKeyRIEMPIOWCINUBY-UHFFFAOYSA-N
MW346.24 g/mol
LogP3.68
Rot. Bonds1

About 2-(2-adamantyl)-5-iodo-1,3,4-thiadiazole

2-(2-adamantyl)-5-iodo-1,3,4-thiadiazole (PubChem CID 81096255) has the molecular formula C12H15IN2S and a molecular weight of 346.24 g/mol. Its IUPAC name is 2-(2-adamantyl)-5-iodo-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-adamantyl)-5-iodo-1,3,4-thiadiazole
PubChem CID81096255
Molecular FormulaC12H15IN2S
Molecular Weight346.24 g/mol
Exact Mass346.00
IUPAC Name2-(2-adamantyl)-5-iodo-1,3,4-thiadiazole
SMILESIc1nnc(C2C3CC4CC(C3)CC2C4)s1
InChIInChI=1S/C12H15IN2S/c13-12-15-14-11(16-12)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2
InChIKeyRIEMPIOWCINUBY-UHFFFAOYSA-N
XLogP3.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,5-bis(2-adamantyl)-1,3,4-thiadiazol-2-amine
CID 16727852
N-[[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 81100431
1-[5-(2-adamantyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
CID 81098722
2,5-bis(2-adamantyl)-1,3,4-oxadiazole
CID 16727838
2-iodo-5-(thian-2-yl)-1,3,4-thiadiazole
CID 80596236
2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide
CID 104522217
methyl 2-(2-adamantyl)-5-amino-1,3-thiazole-4-carboxylate
CID 103199638
5-(2-adamantyl)-4-iodo-1,2-oxazol-3-amine
CID 81096508
6-(2-adamantyl)-1,3,5-triazine-2,4-diamine
CID 115998290
2-iodoadamantane
CID 584609
pentacyclo[9.5.1.13,9.15,15.17,13]icosane
CID 86001136
4-(2-adamantyl)-2H-triazole
CID 68810661

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-5-iodo-1,3,4-thiadiazole?
The IUPAC name of 2-(2-adamantyl)-5-iodo-1,3,4-thiadiazole (CID 81096255) is 2-(2-adamantyl)-5-iodo-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-adamantyl)-5-iodo-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-adamantyl)-5-iodo-1,3,4-thiadiazole is Ic1nnc(C2C3CC4CC(C3)CC2C4)s1.
What is the InChIKey of 2-(2-adamantyl)-5-iodo-1,3,4-thiadiazole?
The InChIKey is RIEMPIOWCINUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2S/c13-12-15-14-11(16-12)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2.
What are the key properties of 2-(2-adamantyl)-5-iodo-1,3,4-thiadiazole?
2-(2-adamantyl)-5-iodo-1,3,4-thiadiazole has a molecular weight of 346.24 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-5-iodo-1,3,4-thiadiazole is sourced from PubChem (CID 81096255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).