N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine

C12H19N3OS2 — CID 113299158

IUPACN-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
SMILESCCC1SCCSC1c1noc(CNC2CC2)n1
InChIInChI=1S/C12H19N3OS2/c1-2-9-11(18-6-5-17-9)12-14-10(16-15-12)7-13-8-3-4-8/h8-9,11,13H,2-7H2,1H3
InChIKeyAUJCPTRSCLKZNZ-UHFFFAOYSA-N
MW285.44 g/mol
LogP2.62
Rot. Bonds5

About N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine

N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine (PubChem CID 113299158) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
PubChem CID113299158
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC NameN-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
SMILESCCC1SCCSC1c1noc(CNC2CC2)n1
InChIInChI=1S/C12H19N3OS2/c1-2-9-11(18-6-5-17-9)12-14-10(16-15-12)7-13-8-3-4-8/h8-9,11,13H,2-7H2,1H3
InChIKeyAUJCPTRSCLKZNZ-UHFFFAOYSA-N
XLogP2.62
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine with MolForge

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Related Compounds

5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 115384942
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 115389117
N-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
CID 115389103
1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 115385220
1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 115385248
3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 115385343
[1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 115385389
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115389024
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115385268
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 115385296
4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 115385201
N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 79963502

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine (CID 113299158) is N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine is CCC1SCCSC1c1noc(CNC2CC2)n1.
What is the InChIKey of N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine?
The InChIKey is AUJCPTRSCLKZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-2-9-11(18-6-5-17-9)12-14-10(16-15-12)7-13-8-3-4-8/h8-9,11,13H,2-7H2,1H3.
What are the key properties of N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine?
N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine has a molecular weight of 285.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine is sourced from PubChem (CID 113299158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).