5-bromo-3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-thiadiazole

C9H15BrN4S — CID 102617944

IUPAC5-bromo-3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-thiadiazole
SMILESCN1CCCN(C)C(c2nsc(Br)n2)C1
InChIInChI=1S/C9H15BrN4S/c1-13-4-3-5-14(2)7(6-13)8-11-9(10)15-12-8/h7H,3-6H2,1-2H3
InChIKeyFFHPUOWVTHBXSB-UHFFFAOYSA-N
MW291.22 g/mol
LogP1.61
Rot. Bonds1

About 5-bromo-3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-thiadiazole

5-bromo-3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-thiadiazole (PubChem CID 102617944) has the molecular formula C9H15BrN4S and a molecular weight of 291.22 g/mol. Its IUPAC name is 5-bromo-3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-thiadiazole
PubChem CID102617944
Molecular FormulaC9H15BrN4S
Molecular Weight291.22 g/mol
Exact Mass290.02
IUPAC Name5-bromo-3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-thiadiazole
SMILESCN1CCCN(C)C(c2nsc(Br)n2)C1
InChIInChI=1S/C9H15BrN4S/c1-13-4-3-5-14(2)7(6-13)8-11-9(10)15-12-8/h7H,3-6H2,1-2H3
InChIKeyFFHPUOWVTHBXSB-UHFFFAOYSA-N
XLogP1.61
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-thiadiazole (CID 102617944) is 5-bromo-3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-thiadiazole is CN1CCCN(C)C(c2nsc(Br)n2)C1.
What is the InChIKey of 5-bromo-3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-thiadiazole?
The InChIKey is FFHPUOWVTHBXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4S/c1-13-4-3-5-14(2)7(6-13)8-11-9(10)15-12-8/h7H,3-6H2,1-2H3.
What are the key properties of 5-bromo-3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-thiadiazole?
5-bromo-3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-thiadiazole has a molecular weight of 291.22 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 102617944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).