1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine

C12H14BrN3S2 — CID 82976134

IUPAC1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1Sc1nncs1
InChIInChI=1S/C12H14BrN3S2/c1-3-14-8(2)10-5-4-9(13)6-11(10)18-12-16-15-7-17-12/h4-8,14H,3H2,1-2H3
InChIKeyDUOAJYYVIXNJTL-UHFFFAOYSA-N
MW344.30 g/mol
LogP4.12
Rot. Bonds5

About 1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine

1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine (PubChem CID 82976134) has the molecular formula C12H14BrN3S2 and a molecular weight of 344.30 g/mol. Its IUPAC name is 1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
PubChem CID82976134
Molecular FormulaC12H14BrN3S2
Molecular Weight344.30 g/mol
Exact Mass342.98
IUPAC Name1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1Sc1nncs1
InChIInChI=1S/C12H14BrN3S2/c1-3-14-8(2)10-5-4-9(13)6-11(10)18-12-16-15-7-17-12/h4-8,14H,3H2,1-2H3
InChIKeyDUOAJYYVIXNJTL-UHFFFAOYSA-N
XLogP4.12
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine with MolForge

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

Launch Full Analysis

Related Compounds

N-[[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 55240774
1-(4-bromo-2-pyridin-4-ylsulfanylphenyl)-N-ethylethanamine
CID 82969170
1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine
CID 82969763
N-[1-[4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 82969605
1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine
CID 82969621
1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
CID 82969989
1-[5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-ethylethanamine
CID 82970086
1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine
CID 82969017
1-[4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-methylethanamine
CID 82969452
1-[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]-N-ethylethanamine
CID 82969089
1-(4-bromo-2-cyclohexylsulfanylphenyl)-N-ethylethanamine
CID 82968989
N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82970060

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine (CID 82976134) is 1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine is CCNC(C)c1ccc(Br)cc1Sc1nncs1.
What is the InChIKey of 1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine?
The InChIKey is DUOAJYYVIXNJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S2/c1-3-14-8(2)10-5-4-9(13)6-11(10)18-12-16-15-7-17-12/h4-8,14H,3H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine?
1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine has a molecular weight of 344.30 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 82976134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).