N-[1-(3-bromophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine

C13H16BrN3S — CID 65271415

IUPACN-[1-(3-bromophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NC(C)c2cccc(Br)c2)n1
InChIInChI=1S/C13H16BrN3S/c1-8(2)12-16-13(18-17-12)15-9(3)10-5-4-6-11(14)7-10/h4-9H,1-3H3,(H,15,16,17)
InChIKeyXXCZBECLMHVFMQ-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.60
Rot. Bonds4

About N-[1-(3-bromophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine

N-[1-(3-bromophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 65271415) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID65271415
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC NameN-[1-(3-bromophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NC(C)c2cccc(Br)c2)n1
InChIInChI=1S/C13H16BrN3S/c1-8(2)12-16-13(18-17-12)15-9(3)10-5-4-6-11(14)7-10/h4-9H,1-3H3,(H,15,16,17)
InChIKeyXXCZBECLMHVFMQ-UHFFFAOYSA-N
XLogP4.60
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 ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethyl]phenyl]acetamide
CID 65271751
N-[1-(4-aminophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65276079
4-N-[1-(3-bromophenyl)ethyl]-5-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80986912
N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline
CID 43100615
N-[1-(3-bromophenyl)ethyl]pyridin-2-amine
CID 60969828
3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486624
N-[(1S)-1-(3-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 81381061
N-[(1R)-1-(3-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 81382148
2-N-[1-(3-bromophenyl)ethyl]pyrazine-2,6-diamine
CID 78988750
N-[1-(3-bromophenyl)ethyl]-6-hydrazinylpyrazin-2-amine
CID 80905386
N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 79508130
N-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 65271478

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 65271415) is N-[1-(3-bromophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is CC(C)c1nsc(NC(C)c2cccc(Br)c2)n1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is XXCZBECLMHVFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-8(2)12-16-13(18-17-12)15-9(3)10-5-4-6-11(14)7-10/h4-9H,1-3H3,(H,15,16,17).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
N-[1-(3-bromophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 326.26 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65271415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).