2-bromo-5-cycloheptyl-1,3,4-thiadiazole

C9H13BrN2S — CID 63383342

IUPAC2-bromo-5-cycloheptyl-1,3,4-thiadiazole
SMILESBrc1nnc(C2CCCCCC2)s1
InChIInChI=1S/C9H13BrN2S/c10-9-12-11-8(13-9)7-5-3-1-2-4-6-7/h7H,1-6H2
InChIKeyWWKUSGODOHLFHE-UHFFFAOYSA-N
MW261.19 g/mol
LogP3.74
Rot. Bonds1

About 2-bromo-5-cycloheptyl-1,3,4-thiadiazole

2-bromo-5-cycloheptyl-1,3,4-thiadiazole (PubChem CID 63383342) has the molecular formula C9H13BrN2S and a molecular weight of 261.19 g/mol. Its IUPAC name is 2-bromo-5-cycloheptyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-cycloheptyl-1,3,4-thiadiazole
PubChem CID63383342
Molecular FormulaC9H13BrN2S
Molecular Weight261.19 g/mol
Exact Mass260.00
IUPAC Name2-bromo-5-cycloheptyl-1,3,4-thiadiazole
SMILESBrc1nnc(C2CCCCCC2)s1
InChIInChI=1S/C9H13BrN2S/c10-9-12-11-8(13-9)7-5-3-1-2-4-6-7/h7H,1-6H2
InChIKeyWWKUSGODOHLFHE-UHFFFAOYSA-N
XLogP3.74
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-cycloheptyl-1,3,4-thiadiazole
CID 63386353
2-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)guanidine
CID 14140369
2-cyclohexyl-5-pyrrolidin-3-yl-1,3,4-thiadiazole
CID 115042250
4,5-dibromo-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 19205259
2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
CID 133365790
2-bromo-5-cyclopentyloxy-1,3,4-thiadiazole
CID 64625262
4,5-dibromo-2-cyclobutyl-1,3-thiazole
CID 66521426
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoroacetamide
CID 5190441
N-(4-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1400083
[2-(5-cyclononyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]-cyclooctylmethanone
CID 123189309
benzenesulfonyl-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)azanide
CID 4741853
2-(azetidin-3-yl)-5-cyclopropyl-1,3,4-thiadiazole
CID 105439666

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-cycloheptyl-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-cycloheptyl-1,3,4-thiadiazole (CID 63383342) is 2-bromo-5-cycloheptyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-cycloheptyl-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-cycloheptyl-1,3,4-thiadiazole is Brc1nnc(C2CCCCCC2)s1.
What is the InChIKey of 2-bromo-5-cycloheptyl-1,3,4-thiadiazole?
The InChIKey is WWKUSGODOHLFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2S/c10-9-12-11-8(13-9)7-5-3-1-2-4-6-7/h7H,1-6H2.
What are the key properties of 2-bromo-5-cycloheptyl-1,3,4-thiadiazole?
2-bromo-5-cycloheptyl-1,3,4-thiadiazole has a molecular weight of 261.19 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-cycloheptyl-1,3,4-thiadiazole is sourced from PubChem (CID 63383342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).