5-[(2-methylpropylamino)methyl]-N-(thian-4-ylmethyl)-1,3,4-oxadiazol-2-amine

C13H24N4OS — CID 106964746

IUPAC5-[(2-methylpropylamino)methyl]-N-(thian-4-ylmethyl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)CNCc1nnc(NCC2CCSCC2)o1
InChIInChI=1S/C13H24N4OS/c1-10(2)7-14-9-12-16-17-13(18-12)15-8-11-3-5-19-6-4-11/h10-11,14H,3-9H2,1-2H3,(H,15,17)
InChIKeyCDTRGNATNGFHEP-UHFFFAOYSA-N
MW284.43 g/mol
LogP2.37
Rot. Bonds7

About 5-[(2-methylpropylamino)methyl]-N-(thian-4-ylmethyl)-1,3,4-oxadiazol-2-amine

5-[(2-methylpropylamino)methyl]-N-(thian-4-ylmethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106964746) has the molecular formula C13H24N4OS and a molecular weight of 284.43 g/mol. Its IUPAC name is 5-[(2-methylpropylamino)methyl]-N-(thian-4-ylmethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-methylpropylamino)methyl]-N-(thian-4-ylmethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106964746
Molecular FormulaC13H24N4OS
Molecular Weight284.43 g/mol
Exact Mass284.17
IUPAC Name5-[(2-methylpropylamino)methyl]-N-(thian-4-ylmethyl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)CNCc1nnc(NCC2CCSCC2)o1
InChIInChI=1S/C13H24N4OS/c1-10(2)7-14-9-12-16-17-13(18-12)15-8-11-3-5-19-6-4-11/h10-11,14H,3-9H2,1-2H3,(H,15,17)
InChIKeyCDTRGNATNGFHEP-UHFFFAOYSA-N
XLogP2.37
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropylamino)methyl]-N-(thian-4-ylmethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(2-methylpropylamino)methyl]-N-(thian-4-ylmethyl)-1,3,4-oxadiazol-2-amine (CID 106964746) is 5-[(2-methylpropylamino)methyl]-N-(thian-4-ylmethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(2-methylpropylamino)methyl]-N-(thian-4-ylmethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(2-methylpropylamino)methyl]-N-(thian-4-ylmethyl)-1,3,4-oxadiazol-2-amine is CC(C)CNCc1nnc(NCC2CCSCC2)o1.
What is the InChIKey of 5-[(2-methylpropylamino)methyl]-N-(thian-4-ylmethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is CDTRGNATNGFHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS/c1-10(2)7-14-9-12-16-17-13(18-12)15-8-11-3-5-19-6-4-11/h10-11,14H,3-9H2,1-2H3,(H,15,17).
What are the key properties of 5-[(2-methylpropylamino)methyl]-N-(thian-4-ylmethyl)-1,3,4-oxadiazol-2-amine?
5-[(2-methylpropylamino)methyl]-N-(thian-4-ylmethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 284.43 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropylamino)methyl]-N-(thian-4-ylmethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106964746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).