5-bromo-N-(5-methylhexan-2-yl)-1,3,4-thiadiazol-2-amine

C9H16BrN3S — CID 64624125

IUPAC5-bromo-N-(5-methylhexan-2-yl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CCC(C)Nc1nnc(Br)s1
InChIInChI=1S/C9H16BrN3S/c1-6(2)4-5-7(3)11-9-13-12-8(10)14-9/h6-7H,4-5H2,1-3H3,(H,11,13)
InChIKeyJLTKOBCZGOYXIE-UHFFFAOYSA-N
MW278.22 g/mol
LogP3.54
Rot. Bonds5

About 5-bromo-N-(5-methylhexan-2-yl)-1,3,4-thiadiazol-2-amine

5-bromo-N-(5-methylhexan-2-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 64624125) has the molecular formula C9H16BrN3S and a molecular weight of 278.22 g/mol. Its IUPAC name is 5-bromo-N-(5-methylhexan-2-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(5-methylhexan-2-yl)-1,3,4-thiadiazol-2-amine
PubChem CID64624125
Molecular FormulaC9H16BrN3S
Molecular Weight278.22 g/mol
Exact Mass277.02
IUPAC Name5-bromo-N-(5-methylhexan-2-yl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CCC(C)Nc1nnc(Br)s1
InChIInChI=1S/C9H16BrN3S/c1-6(2)4-5-7(3)11-9-13-12-8(10)14-9/h6-7H,4-5H2,1-3H3,(H,11,13)
InChIKeyJLTKOBCZGOYXIE-UHFFFAOYSA-N
XLogP3.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(5-methylhexan-2-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-bromo-N-(5-methylhexan-2-yl)-1,3,4-thiadiazol-2-amine (CID 64624125) is 5-bromo-N-(5-methylhexan-2-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(5-methylhexan-2-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-bromo-N-(5-methylhexan-2-yl)-1,3,4-thiadiazol-2-amine is CC(C)CCC(C)Nc1nnc(Br)s1.
What is the InChIKey of 5-bromo-N-(5-methylhexan-2-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is JLTKOBCZGOYXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3S/c1-6(2)4-5-7(3)11-9-13-12-8(10)14-9/h6-7H,4-5H2,1-3H3,(H,11,13).
What are the key properties of 5-bromo-N-(5-methylhexan-2-yl)-1,3,4-thiadiazol-2-amine?
5-bromo-N-(5-methylhexan-2-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 278.22 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(5-methylhexan-2-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 64624125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).