5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C13H17BrN4S2 — CID 82969162

IUPAC5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCNC(C)c1cc(Br)ccc1Sc1nnc(N(C)C)s1
InChIInChI=1S/C13H17BrN4S2/c1-8(15-2)10-7-9(14)5-6-11(10)19-13-17-16-12(20-13)18(3)4/h5-8,15H,1-4H3
InChIKeyISFSLJOHIVFBIW-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.80
Rot. Bonds5

About 5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 82969162) has the molecular formula C13H17BrN4S2 and a molecular weight of 373.35 g/mol. Its IUPAC name is 5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID82969162
Molecular FormulaC13H17BrN4S2
Molecular Weight373.35 g/mol
Exact Mass372.01
IUPAC Name5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCNC(C)c1cc(Br)ccc1Sc1nnc(N(C)C)s1
InChIInChI=1S/C13H17BrN4S2/c1-8(15-2)10-7-9(14)5-6-11(10)19-13-17-16-12(20-13)18(3)4/h5-8,15H,1-4H3
InChIKeyISFSLJOHIVFBIW-UHFFFAOYSA-N
XLogP3.80
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

5-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63804807
2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine
CID 82969467
5-[2-[1-(ethylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63736606
1-[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]-N-methylethanamine
CID 60877704
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
CID 82969629
1-[4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-methylethanamine
CID 82969452
1-[5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-ethylethanamine
CID 82970086
5-[2-(aminomethyl)-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738353
3-amino-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide
CID 63737454
2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide
CID 114233867
1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
CID 82969989
1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
CID 82956521

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 82969162) is 5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is CNC(C)c1cc(Br)ccc1Sc1nnc(N(C)C)s1.
What is the InChIKey of 5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is ISFSLJOHIVFBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4S2/c1-8(15-2)10-7-9(14)5-6-11(10)19-13-17-16-12(20-13)18(3)4/h5-8,15H,1-4H3.
What are the key properties of 5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 373.35 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 82969162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).