5-[(6-bromonaphthalen-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine

C13H10BrN3OS — CID 80608673

IUPAC5-[(6-bromonaphthalen-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2ccc3cc(Br)ccc3c2)s1
InChIInChI=1S/C13H10BrN3OS/c14-10-3-1-9-6-11(4-2-8(9)5-10)18-7-12-16-17-13(15)19-12/h1-6H,7H2,(H2,15,17)
InChIKeyNIHFCOWXLBNBPF-UHFFFAOYSA-N
MW336.21 g/mol
LogP3.62
Rot. Bonds3

About 5-[(6-bromonaphthalen-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine

5-[(6-bromonaphthalen-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80608673) has the molecular formula C13H10BrN3OS and a molecular weight of 336.21 g/mol. Its IUPAC name is 5-[(6-bromonaphthalen-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(6-bromonaphthalen-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine
PubChem CID80608673
Molecular FormulaC13H10BrN3OS
Molecular Weight336.21 g/mol
Exact Mass334.97
IUPAC Name5-[(6-bromonaphthalen-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2ccc3cc(Br)ccc3c2)s1
InChIInChI=1S/C13H10BrN3OS/c14-10-3-1-9-6-11(4-2-8(9)5-10)18-7-12-16-17-13(15)19-12/h1-6H,7H2,(H2,15,17)
InChIKeyNIHFCOWXLBNBPF-UHFFFAOYSA-N
XLogP3.62
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromonaphthalen-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(6-bromonaphthalen-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine (CID 80608673) is 5-[(6-bromonaphthalen-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(6-bromonaphthalen-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(6-bromonaphthalen-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(COc2ccc3cc(Br)ccc3c2)s1.
What is the InChIKey of 5-[(6-bromonaphthalen-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NIHFCOWXLBNBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3OS/c14-10-3-1-9-6-11(4-2-8(9)5-10)18-7-12-16-17-13(15)19-12/h1-6H,7H2,(H2,15,17).
What are the key properties of 5-[(6-bromonaphthalen-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine?
5-[(6-bromonaphthalen-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 336.21 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromonaphthalen-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80608673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).