(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine

C14H18BrN3OS — CID 104900190

IUPAC(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)[C@H](N)c1nc(CSc2ccc(Br)cc2)no1
InChIInChI=1S/C14H18BrN3OS/c1-3-9(2)13(16)14-17-12(18-19-14)8-20-11-6-4-10(15)5-7-11/h4-7,9,13H,3,8,16H2,1-2H3/t9?,13-/m0/s1
InChIKeyUTGKPXUTMHMRIP-NCWAPJAISA-N
MW356.29 g/mol
LogP4.17
Rot. Bonds6

About (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine

(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 104900190) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID104900190
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)[C@H](N)c1nc(CSc2ccc(Br)cc2)no1
InChIInChI=1S/C14H18BrN3OS/c1-3-9(2)13(16)14-17-12(18-19-14)8-20-11-6-4-10(15)5-7-11/h4-7,9,13H,3,8,16H2,1-2H3/t9?,13-/m0/s1
InChIKeyUTGKPXUTMHMRIP-NCWAPJAISA-N
XLogP4.17
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 104900190) is (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is CCC(C)[C@H](N)c1nc(CSc2ccc(Br)cc2)no1.
What is the InChIKey of (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is UTGKPXUTMHMRIP-NCWAPJAISA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-3-9(2)13(16)14-17-12(18-19-14)8-20-11-6-4-10(15)5-7-11/h4-7,9,13H,3,8,16H2,1-2H3/t9?,13-/m0/s1.
What are the key properties of (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 356.29 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 104900190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).