2-bromo-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-propan-2-ylaniline

C13H16BrN3S — CID 23462201

IUPAC2-bromo-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-propan-2-ylaniline
SMILESCc1nnc(CNc2c(Br)cccc2C(C)C)s1
InChIInChI=1S/C13H16BrN3S/c1-8(2)10-5-4-6-11(14)13(10)15-7-12-17-16-9(3)18-12/h4-6,8,15H,7H2,1-3H3
InChIKeyKZSYAGZBXQOUPB-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.34
Rot. Bonds4

About 2-bromo-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-propan-2-ylaniline

2-bromo-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-propan-2-ylaniline (PubChem CID 23462201) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-bromo-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-propan-2-ylaniline.

Molecular Properties

Compound Name2-bromo-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-propan-2-ylaniline
PubChem CID23462201
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name2-bromo-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-propan-2-ylaniline
SMILESCc1nnc(CNc2c(Br)cccc2C(C)C)s1
InChIInChI=1S/C13H16BrN3S/c1-8(2)10-5-4-6-11(14)13(10)15-7-12-17-16-9(3)18-12/h4-6,8,15H,7H2,1-3H3
InChIKeyKZSYAGZBXQOUPB-UHFFFAOYSA-N
XLogP4.34
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bromo-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-propan-2-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-propan-2-ylaniline?
The IUPAC name of 2-bromo-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-propan-2-ylaniline (CID 23462201) is 2-bromo-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-propan-2-ylaniline.
What is the SMILES notation for 2-bromo-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-propan-2-ylaniline?
The canonical SMILES for 2-bromo-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-propan-2-ylaniline is Cc1nnc(CNc2c(Br)cccc2C(C)C)s1.
What is the InChIKey of 2-bromo-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-propan-2-ylaniline?
The InChIKey is KZSYAGZBXQOUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-8(2)10-5-4-6-11(14)13(10)15-7-12-17-16-9(3)18-12/h4-6,8,15H,7H2,1-3H3.
What are the key properties of 2-bromo-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-propan-2-ylaniline?
2-bromo-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-propan-2-ylaniline has a molecular weight of 326.26 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-propan-2-ylaniline is sourced from PubChem (CID 23462201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).