N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine

C13H23N3OS2 — CID 103344549

IUPACN-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nc(C2CSC(C)C(C)S2)no1
InChIInChI=1S/C13H23N3OS2/c1-8(2)5-14-6-12-15-13(16-17-12)11-7-18-9(3)10(4)19-11/h8-11,14H,5-7H2,1-4H3
InChIKeyPEWZIFZNFQDUSN-UHFFFAOYSA-N
MW301.48 g/mol
LogP3.11
Rot. Bonds5

About N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine

N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine (PubChem CID 103344549) has the molecular formula C13H23N3OS2 and a molecular weight of 301.48 g/mol. Its IUPAC name is N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
PubChem CID103344549
Molecular FormulaC13H23N3OS2
Molecular Weight301.48 g/mol
Exact Mass301.13
IUPAC NameN-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nc(C2CSC(C)C(C)S2)no1
InChIInChI=1S/C13H23N3OS2/c1-8(2)5-14-6-12-15-13(16-17-12)11-7-18-9(3)10(4)19-11/h8-11,14H,5-7H2,1-4H3
InChIKeyPEWZIFZNFQDUSN-UHFFFAOYSA-N
XLogP3.11
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine (CID 103344549) is N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1nc(C2CSC(C)C(C)S2)no1.
What is the InChIKey of N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is PEWZIFZNFQDUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS2/c1-8(2)5-14-6-12-15-13(16-17-12)11-7-18-9(3)10(4)19-11/h8-11,14H,5-7H2,1-4H3.
What are the key properties of N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 301.48 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 103344549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).