3-bromo-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile

C8H10BrN3S — CID 65277507

IUPAC3-bromo-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile
SMILESCC(C)c1nsc(C(C#N)CBr)n1
InChIInChI=1S/C8H10BrN3S/c1-5(2)7-11-8(13-12-7)6(3-9)4-10/h5-6H,3H2,1-2H3
InChIKeyMNUGMSAGTPBPTH-UHFFFAOYSA-N
MW260.16 g/mol
LogP2.66
Rot. Bonds3

About 3-bromo-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile

3-bromo-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile (PubChem CID 65277507) has the molecular formula C8H10BrN3S and a molecular weight of 260.16 g/mol. Its IUPAC name is 3-bromo-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile.

Molecular Properties

Compound Name3-bromo-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile
PubChem CID65277507
Molecular FormulaC8H10BrN3S
Molecular Weight260.16 g/mol
Exact Mass258.98
IUPAC Name3-bromo-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile
SMILESCC(C)c1nsc(C(C#N)CBr)n1
InChIInChI=1S/C8H10BrN3S/c1-5(2)7-11-8(13-12-7)6(3-9)4-10/h5-6H,3H2,1-2H3
InChIKeyMNUGMSAGTPBPTH-UHFFFAOYSA-N
XLogP2.66
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-bromo-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile?
The IUPAC name of 3-bromo-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile (CID 65277507) is 3-bromo-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile.
What is the SMILES notation for 3-bromo-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile?
The canonical SMILES for 3-bromo-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile is CC(C)c1nsc(C(C#N)CBr)n1.
What is the InChIKey of 3-bromo-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile?
The InChIKey is MNUGMSAGTPBPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3S/c1-5(2)7-11-8(13-12-7)6(3-9)4-10/h5-6H,3H2,1-2H3.
What are the key properties of 3-bromo-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile?
3-bromo-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile has a molecular weight of 260.16 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile is sourced from PubChem (CID 65277507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).