3-(4-tert-butylcyclohexyl)-5-iodo-1,2,4-thiadiazole

C12H19IN2S — CID 102618540

IUPAC3-(4-tert-butylcyclohexyl)-5-iodo-1,2,4-thiadiazole
SMILESCC(C)(C)C1CCC(c2nsc(I)n2)CC1
InChIInChI=1S/C12H19IN2S/c1-12(2,3)9-6-4-8(5-7-9)10-14-11(13)16-15-10/h8-9H,4-7H2,1-3H3
InChIKeyWCAPRYHGLLHTMZ-UHFFFAOYSA-N
MW350.27 g/mol
LogP4.46
Rot. Bonds1

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

3-(4-tert-butylcyclohexyl)-5-iodo-1,2,4-thiadiazole (PubChem CID 102618540) has the molecular formula C12H19IN2S and a molecular weight of 350.27 g/mol. Its IUPAC name is 3-(4-tert-butylcyclohexyl)-5-iodo-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(4-tert-butylcyclohexyl)-5-iodo-1,2,4-thiadiazole
PubChem CID102618540
Molecular FormulaC12H19IN2S
Molecular Weight350.27 g/mol
Exact Mass350.03
IUPAC Name3-(4-tert-butylcyclohexyl)-5-iodo-1,2,4-thiadiazole
SMILESCC(C)(C)C1CCC(c2nsc(I)n2)CC1
InChIInChI=1S/C12H19IN2S/c1-12(2,3)9-6-4-8(5-7-9)10-14-11(13)16-15-10/h8-9H,4-7H2,1-3H3
InChIKeyWCAPRYHGLLHTMZ-UHFFFAOYSA-N
XLogP4.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylcyclohexyl)-5-iodo-1,2,4-thiadiazole?
The IUPAC name of 3-(4-tert-butylcyclohexyl)-5-iodo-1,2,4-thiadiazole (CID 102618540) is 3-(4-tert-butylcyclohexyl)-5-iodo-1,2,4-thiadiazole.
What is the SMILES notation for 3-(4-tert-butylcyclohexyl)-5-iodo-1,2,4-thiadiazole?
The canonical SMILES for 3-(4-tert-butylcyclohexyl)-5-iodo-1,2,4-thiadiazole is CC(C)(C)C1CCC(c2nsc(I)n2)CC1.
What is the InChIKey of 3-(4-tert-butylcyclohexyl)-5-iodo-1,2,4-thiadiazole?
The InChIKey is WCAPRYHGLLHTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2S/c1-12(2,3)9-6-4-8(5-7-9)10-14-11(13)16-15-10/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-(4-tert-butylcyclohexyl)-5-iodo-1,2,4-thiadiazole?
3-(4-tert-butylcyclohexyl)-5-iodo-1,2,4-thiadiazole has a molecular weight of 350.27 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylcyclohexyl)-5-iodo-1,2,4-thiadiazole is sourced from PubChem (CID 102618540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).