2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine

C12H14BrN3OS — CID 66219109

IUPAC2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
SMILESCC(CN)SCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C12H14BrN3OS/c1-8(6-14)18-7-11-15-12(16-17-11)9-3-2-4-10(13)5-9/h2-5,8H,6-7,14H2,1H3
InChIKeyRHPKUPVAPCIHSN-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.08
Rot. Bonds5

About 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine

2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine (PubChem CID 66219109) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
PubChem CID66219109
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
SMILESCC(CN)SCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C12H14BrN3OS/c1-8(6-14)18-7-11-15-12(16-17-11)9-3-2-4-10(13)5-9/h2-5,8H,6-7,14H2,1H3
InChIKeyRHPKUPVAPCIHSN-UHFFFAOYSA-N
XLogP3.08
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81073510
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid
CID 105354075
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66218111
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348158
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66217382
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
(2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 107773667
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463985
2-amino-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66167316
2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 132673739
3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 40673791
3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 9465562

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine?
The IUPAC name of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine (CID 66219109) is 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine.
What is the SMILES notation for 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine?
The canonical SMILES for 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine is CC(CN)SCc1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine?
The InChIKey is RHPKUPVAPCIHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-8(6-14)18-7-11-15-12(16-17-11)9-3-2-4-10(13)5-9/h2-5,8H,6-7,14H2,1H3.
What are the key properties of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine?
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine has a molecular weight of 328.24 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine is sourced from PubChem (CID 66219109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).