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

C13H16BrN3OS — CID 66037079

IUPACN-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nc(CSc2ccc(Br)cc2)no1
InChIInChI=1S/C13H16BrN3OS/c1-9(2)15-7-13-16-12(17-18-13)8-19-11-5-3-10(14)4-6-11/h3-6,9,15H,7-8H2,1-2H3
InChIKeyYDUANWRETGCGCS-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.62
Rot. Bonds6

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

N-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine (PubChem CID 66037079) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is N-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
PubChem CID66037079
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC NameN-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nc(CSc2ccc(Br)cc2)no1
InChIInChI=1S/C13H16BrN3OS/c1-9(2)15-7-13-16-12(17-18-13)8-19-11-5-3-10(14)4-6-11/h3-6,9,15H,7-8H2,1-2H3
InChIKeyYDUANWRETGCGCS-UHFFFAOYSA-N
XLogP3.62
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566315
1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 66054352
2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 66039933
N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 79205518
1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 66054350
3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 66055344
3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine
CID 66072592
2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66038974
(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901690
6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 66039208
N-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 66039692
N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 65143603

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine (CID 66037079) is N-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine is CC(C)NCc1nc(CSc2ccc(Br)cc2)no1.
What is the InChIKey of N-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
The InChIKey is YDUANWRETGCGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-9(2)15-7-13-16-12(17-18-13)8-19-11-5-3-10(14)4-6-11/h3-6,9,15H,7-8H2,1-2H3.
What are the key properties of N-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
N-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine has a molecular weight of 342.26 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 66037079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).