(5-bromo-1,3,4-thiadiazol-2-yl)-(3-oxobutyl)azanide

C6H7BrN3OS- — CID 86619483

IUPAC(5-bromo-1,3,4-thiadiazol-2-yl)-(3-oxobutyl)azanide
SMILESCC(=O)CC[N-]c1nnc(Br)s1
InChIInChI=1S/C6H7BrN3OS/c1-4(11)2-3-8-6-10-9-5(7)12-6/h2-3H2,1H3/q-1
InChIKeyGSJGBOXMVIXVDA-UHFFFAOYSA-N
MW249.11 g/mol
LogP2.28
Rot. Bonds4

About (5-bromo-1,3,4-thiadiazol-2-yl)-(3-oxobutyl)azanide

(5-bromo-1,3,4-thiadiazol-2-yl)-(3-oxobutyl)azanide (PubChem CID 86619483) has the molecular formula C6H7BrN3OS- and a molecular weight of 249.11 g/mol. Its IUPAC name is (5-bromo-1,3,4-thiadiazol-2-yl)-(3-oxobutyl)azanide.

Molecular Properties

Compound Name(5-bromo-1,3,4-thiadiazol-2-yl)-(3-oxobutyl)azanide
PubChem CID86619483
Molecular FormulaC6H7BrN3OS-
Molecular Weight249.11 g/mol
Exact Mass247.95
IUPAC Name(5-bromo-1,3,4-thiadiazol-2-yl)-(3-oxobutyl)azanide
SMILESCC(=O)CC[N-]c1nnc(Br)s1
InChIInChI=1S/C6H7BrN3OS/c1-4(11)2-3-8-6-10-9-5(7)12-6/h2-3H2,1H3/q-1
InChIKeyGSJGBOXMVIXVDA-UHFFFAOYSA-N
XLogP2.28
TPSA56.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1,3,4-thiadiazol-2-yl)-(3-oxobutyl)azanide?
The IUPAC name of (5-bromo-1,3,4-thiadiazol-2-yl)-(3-oxobutyl)azanide (CID 86619483) is (5-bromo-1,3,4-thiadiazol-2-yl)-(3-oxobutyl)azanide.
What is the SMILES notation for (5-bromo-1,3,4-thiadiazol-2-yl)-(3-oxobutyl)azanide?
The canonical SMILES for (5-bromo-1,3,4-thiadiazol-2-yl)-(3-oxobutyl)azanide is CC(=O)CC[N-]c1nnc(Br)s1.
What is the InChIKey of (5-bromo-1,3,4-thiadiazol-2-yl)-(3-oxobutyl)azanide?
The InChIKey is GSJGBOXMVIXVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN3OS/c1-4(11)2-3-8-6-10-9-5(7)12-6/h2-3H2,1H3/q-1.
What are the key properties of (5-bromo-1,3,4-thiadiazol-2-yl)-(3-oxobutyl)azanide?
(5-bromo-1,3,4-thiadiazol-2-yl)-(3-oxobutyl)azanide has a molecular weight of 249.11 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1,3,4-thiadiazol-2-yl)-(3-oxobutyl)azanide is sourced from PubChem (CID 86619483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).