3-bromo-5-(cyclohexylmethyl)-1,2,4-thiadiazole

C9H13BrN2S — CID 102943191

IUPAC3-bromo-5-(cyclohexylmethyl)-1,2,4-thiadiazole
SMILESBrc1nsc(CC2CCCCC2)n1
InChIInChI=1S/C9H13BrN2S/c10-9-11-8(13-12-9)6-7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyMNQYLWKXWWLGLO-UHFFFAOYSA-N
MW261.19 g/mol
LogP3.42
Rot. Bonds2

About 3-bromo-5-(cyclohexylmethyl)-1,2,4-thiadiazole

3-bromo-5-(cyclohexylmethyl)-1,2,4-thiadiazole (PubChem CID 102943191) has the molecular formula C9H13BrN2S and a molecular weight of 261.19 g/mol. Its IUPAC name is 3-bromo-5-(cyclohexylmethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-bromo-5-(cyclohexylmethyl)-1,2,4-thiadiazole
PubChem CID102943191
Molecular FormulaC9H13BrN2S
Molecular Weight261.19 g/mol
Exact Mass260.00
IUPAC Name3-bromo-5-(cyclohexylmethyl)-1,2,4-thiadiazole
SMILESBrc1nsc(CC2CCCCC2)n1
InChIInChI=1S/C9H13BrN2S/c10-9-11-8(13-12-9)6-7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyMNQYLWKXWWLGLO-UHFFFAOYSA-N
XLogP3.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-Bis(cyclohexylmethyl)-1,2,4-thiadiazole
CID 138966770
5-(4,4-Difluorocyclohexyl)-1,2,4-thiadiazol-3-amine
CID 81934047
3-Bromo-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole
CID 102943215
3-Bromo-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole
CID 102943291
3-Bromo-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole
CID 102943337
3-Bromo-5-(4,4-difluorocyclohexyl)-1,2,4-thiadiazole
CID 102943368
3-Iodo-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole
CID 102943668
5-(4,4-Difluorocyclohexyl)-3-iodo-1,2,4-thiadiazole
CID 102943701
3-Chloro-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole
CID 102943999
3-Chloro-5-(4,4-difluorocyclohexyl)-1,2,4-thiadiazole
CID 102944032
5-[2-(Trifluoromethyl)cyclohexyl]-1,2,4-thiadiazol-3-amine
CID 104622854
3-Bromo-5-(3,3-difluorocyclohexyl)-1,2,4-thiadiazole
CID 126974608

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(cyclohexylmethyl)-1,2,4-thiadiazole?
The IUPAC name of 3-bromo-5-(cyclohexylmethyl)-1,2,4-thiadiazole (CID 102943191) is 3-bromo-5-(cyclohexylmethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-bromo-5-(cyclohexylmethyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-bromo-5-(cyclohexylmethyl)-1,2,4-thiadiazole is Brc1nsc(CC2CCCCC2)n1.
What is the InChIKey of 3-bromo-5-(cyclohexylmethyl)-1,2,4-thiadiazole?
The InChIKey is MNQYLWKXWWLGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2S/c10-9-11-8(13-12-9)6-7-4-2-1-3-5-7/h7H,1-6H2.
What are the key properties of 3-bromo-5-(cyclohexylmethyl)-1,2,4-thiadiazole?
3-bromo-5-(cyclohexylmethyl)-1,2,4-thiadiazole has a molecular weight of 261.19 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(cyclohexylmethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102943191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).