2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine

C12H21N3OS — CID 80620091

IUPAC2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(C)C(N)c1nc(C2CCCCS2)no1
InChIInChI=1S/C12H21N3OS/c1-3-8(2)10(13)12-14-11(15-16-12)9-6-4-5-7-17-9/h8-10H,3-7,13H2,1-2H3
InChIKeyPZIHYVCTEHKAOV-UHFFFAOYSA-N
MW255.39 g/mol
LogP3.07
Rot. Bonds4

About 2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine

2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 80620091) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID80620091
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(C)C(N)c1nc(C2CCCCS2)no1
InChIInChI=1S/C12H21N3OS/c1-3-8(2)10(13)12-14-11(15-16-12)9-6-4-5-7-17-9/h8-10H,3-7,13H2,1-2H3
InChIKeyPZIHYVCTEHKAOV-UHFFFAOYSA-N
XLogP3.07
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 79972361
2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 80620093
5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole
CID 80638291
ethyl 2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 80620640
(1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 80637584
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 80637565
1-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 65393257
(1S)-1-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900158
(1S,2S)-1-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900157
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 80637950
N-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 80620076
5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole
CID 80620869

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 80620091) is 2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCC(C)C(N)c1nc(C2CCCCS2)no1.
What is the InChIKey of 2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is PZIHYVCTEHKAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-3-8(2)10(13)12-14-11(15-16-12)9-6-4-5-7-17-9/h8-10H,3-7,13H2,1-2H3.
What are the key properties of 2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 255.39 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 80620091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).