3-[[2-(bromomethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole

C10H16BrN3S — CID 130942581

IUPAC3-[[2-(bromomethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole
SMILESBrCC1CCCCCN1Cc1cnsn1
InChIInChI=1S/C10H16BrN3S/c11-6-10-4-2-1-3-5-14(10)8-9-7-12-15-13-9/h7,10H,1-6,8H2
InChIKeyAXDVGGVOLGYQRT-UHFFFAOYSA-N
MW290.23 g/mol
LogP2.68
Rot. Bonds3

About 3-[[2-(bromomethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole

3-[[2-(bromomethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole (PubChem CID 130942581) has the molecular formula C10H16BrN3S and a molecular weight of 290.23 g/mol. Its IUPAC name is 3-[[2-(bromomethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[[2-(bromomethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole
PubChem CID130942581
Molecular FormulaC10H16BrN3S
Molecular Weight290.23 g/mol
Exact Mass289.02
IUPAC Name3-[[2-(bromomethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole
SMILESBrCC1CCCCCN1Cc1cnsn1
InChIInChI=1S/C10H16BrN3S/c11-6-10-4-2-1-3-5-14(10)8-9-7-12-15-13-9/h7,10H,1-6,8H2
InChIKeyAXDVGGVOLGYQRT-UHFFFAOYSA-N
XLogP2.68
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
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

2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane
CID 116638341
2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane
CID 116638469
5-[[2-(bromomethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 112644416
(2R)-1-benzyl-2-(bromomethyl)piperidine;hydrochloride
CID 67264853
2-(bromomethyl)-1-[(1,3-diethylpyrazol-5-yl)methyl]azepane
CID 116638458
2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane
CID 116638368
1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane
CID 116638475
2-(bromomethyl)-1-(2,3-dihydro-1H-inden-5-ylmethyl)piperidine
CID 80674675
2-(bromomethyl)-1-(cyclopropylmethyl)azepane
CID 116638384
2-(bromomethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine
CID 80676168
4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline
CID 116638308
2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane
CID 116638390

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(bromomethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole?
The IUPAC name of 3-[[2-(bromomethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole (CID 130942581) is 3-[[2-(bromomethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-[[2-(bromomethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole?
The canonical SMILES for 3-[[2-(bromomethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole is BrCC1CCCCCN1Cc1cnsn1.
What is the InChIKey of 3-[[2-(bromomethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole?
The InChIKey is AXDVGGVOLGYQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3S/c11-6-10-4-2-1-3-5-14(10)8-9-7-12-15-13-9/h7,10H,1-6,8H2.
What are the key properties of 3-[[2-(bromomethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole?
3-[[2-(bromomethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole has a molecular weight of 290.23 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(bromomethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole is sourced from PubChem (CID 130942581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).