5-[2-(bromomethyl)azepan-1-yl]-1,2,4-thiadiazole

C9H14BrN3S — CID 116638780

IUPAC5-[2-(bromomethyl)azepan-1-yl]-1,2,4-thiadiazole
SMILESBrCC1CCCCCN1c1ncns1
InChIInChI=1S/C9H14BrN3S/c10-6-8-4-2-1-3-5-13(8)9-11-7-12-14-9/h7-8H,1-6H2
InChIKeyGAHMHIYXHICFLK-UHFFFAOYSA-N
MW276.20 g/mol
LogP2.68
Rot. Bonds2

About 5-[2-(bromomethyl)azepan-1-yl]-1,2,4-thiadiazole

5-[2-(bromomethyl)azepan-1-yl]-1,2,4-thiadiazole (PubChem CID 116638780) has the molecular formula C9H14BrN3S and a molecular weight of 276.20 g/mol. Its IUPAC name is 5-[2-(bromomethyl)azepan-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)azepan-1-yl]-1,2,4-thiadiazole
PubChem CID116638780
Molecular FormulaC9H14BrN3S
Molecular Weight276.20 g/mol
Exact Mass275.01
IUPAC Name5-[2-(bromomethyl)azepan-1-yl]-1,2,4-thiadiazole
SMILESBrCC1CCCCCN1c1ncns1
InChIInChI=1S/C9H14BrN3S/c10-6-8-4-2-1-3-5-13(8)9-11-7-12-14-9/h7-8H,1-6H2
InChIKeyGAHMHIYXHICFLK-UHFFFAOYSA-N
XLogP2.68
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(1-bromopropan-2-yl)piperidin-1-yl]-1,2,4-thiadiazole
CID 164645088
N-[[1-(1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]methyl]propan-2-amine
CID 65280147
5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole
CID 80676484
5-[2-(bromomethyl)piperidin-1-yl]-3-propan-2-yl-1,2,4-thiadiazole
CID 80675546
4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 80676014
3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one
CID 80676138
2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 114450324
2-[2-(bromomethyl)piperidin-1-yl]-3-methylpyrazine
CID 83063668
3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one
CID 116638803
2-[2-(bromomethyl)azepan-1-yl]quinoxaline
CID 116638719
4-[2-(bromomethyl)piperidin-1-yl]-6-ethoxy-5-methylpyrimidine
CID 80675882
2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane
CID 116638705

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)azepan-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 5-[2-(bromomethyl)azepan-1-yl]-1,2,4-thiadiazole (CID 116638780) is 5-[2-(bromomethyl)azepan-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[2-(bromomethyl)azepan-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[2-(bromomethyl)azepan-1-yl]-1,2,4-thiadiazole is BrCC1CCCCCN1c1ncns1.
What is the InChIKey of 5-[2-(bromomethyl)azepan-1-yl]-1,2,4-thiadiazole?
The InChIKey is GAHMHIYXHICFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3S/c10-6-8-4-2-1-3-5-13(8)9-11-7-12-14-9/h7-8H,1-6H2.
What are the key properties of 5-[2-(bromomethyl)azepan-1-yl]-1,2,4-thiadiazole?
5-[2-(bromomethyl)azepan-1-yl]-1,2,4-thiadiazole has a molecular weight of 276.20 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)azepan-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 116638780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).