1-[5-(4,5-dibromothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine

C11H13Br2N3S2 — CID 80538071

IUPAC1-[5-(4,5-dibromothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1nnc(-c2cc(Br)c(Br)s2)s1
InChIInChI=1S/C11H13Br2N3S2/c1-3-7(14-4-2)10-15-16-11(18-10)8-5-6(12)9(13)17-8/h5,7,14H,3-4H2,1-2H3
InChIKeyAMUPQBIDELKESV-UHFFFAOYSA-N
MW411.19 g/mol
LogP4.85
Rot. Bonds5

About 1-[5-(4,5-dibromothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine

1-[5-(4,5-dibromothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine (PubChem CID 80538071) has the molecular formula C11H13Br2N3S2 and a molecular weight of 411.19 g/mol. Its IUPAC name is 1-[5-(4,5-dibromothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(4,5-dibromothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
PubChem CID80538071
Molecular FormulaC11H13Br2N3S2
Molecular Weight411.19 g/mol
Exact Mass408.89
IUPAC Name1-[5-(4,5-dibromothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1nnc(-c2cc(Br)c(Br)s2)s1
InChIInChI=1S/C11H13Br2N3S2/c1-3-7(14-4-2)10-15-16-11(18-10)8-5-6(12)9(13)17-8/h5,7,14H,3-4H2,1-2H3
InChIKeyAMUPQBIDELKESV-UHFFFAOYSA-N
XLogP4.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.19
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,5-dibromothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
The IUPAC name of 1-[5-(4,5-dibromothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine (CID 80538071) is 1-[5-(4,5-dibromothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 1-[5-(4,5-dibromothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 1-[5-(4,5-dibromothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine is CCNC(CC)c1nnc(-c2cc(Br)c(Br)s2)s1.
What is the InChIKey of 1-[5-(4,5-dibromothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
The InChIKey is AMUPQBIDELKESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2N3S2/c1-3-7(14-4-2)10-15-16-11(18-10)8-5-6(12)9(13)17-8/h5,7,14H,3-4H2,1-2H3.
What are the key properties of 1-[5-(4,5-dibromothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
1-[5-(4,5-dibromothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine has a molecular weight of 411.19 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,5-dibromothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 80538071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).