2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole

C10H17BrN4S — CID 80666788

IUPAC2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2CCCN(CCBr)CC2)s1
InChIInChI=1S/C10H17BrN4S/c1-9-12-13-10(16-9)15-5-2-4-14(6-3-11)7-8-15/h2-8H2,1H3
InChIKeyCLRYFSOSNQIGLO-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.75
Rot. Bonds3

About 2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole

2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole (PubChem CID 80666788) has the molecular formula C10H17BrN4S and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole
PubChem CID80666788
Molecular FormulaC10H17BrN4S
Molecular Weight305.25 g/mol
Exact Mass304.04
IUPAC Name2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2CCCN(CCBr)CC2)s1
InChIInChI=1S/C10H17BrN4S/c1-9-12-13-10(16-9)15-5-2-4-14(6-3-11)7-8-15/h2-8H2,1H3
InChIKeyCLRYFSOSNQIGLO-UHFFFAOYSA-N
XLogP1.75
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole (CID 80666788) is 2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(N2CCCN(CCBr)CC2)s1.
What is the InChIKey of 2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is CLRYFSOSNQIGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4S/c1-9-12-13-10(16-9)15-5-2-4-14(6-3-11)7-8-15/h2-8H2,1H3.
What are the key properties of 2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole?
2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 305.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 80666788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).