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

C12H22N4O2S — CID 106964758

IUPAC5-[(2-methylpropylamino)methyl]-N-(1-oxothian-4-yl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)CNCc1nnc(NC2CCS(=O)CC2)o1
InChIInChI=1S/C12H22N4O2S/c1-9(2)7-13-8-11-15-16-12(18-11)14-10-3-5-19(17)6-4-10/h9-10,13H,3-8H2,1-2H3,(H,14,16)
InChIKeyXOHMUOBUBHYVAB-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.14
Rot. Bonds6

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

5-[(2-methylpropylamino)methyl]-N-(1-oxothian-4-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 106964758) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 5-[(2-methylpropylamino)methyl]-N-(1-oxothian-4-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-methylpropylamino)methyl]-N-(1-oxothian-4-yl)-1,3,4-oxadiazol-2-amine
PubChem CID106964758
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name5-[(2-methylpropylamino)methyl]-N-(1-oxothian-4-yl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)CNCc1nnc(NC2CCS(=O)CC2)o1
InChIInChI=1S/C12H22N4O2S/c1-9(2)7-13-8-11-15-16-12(18-11)14-10-3-5-19(17)6-4-10/h9-10,13H,3-8H2,1-2H3,(H,14,16)
InChIKeyXOHMUOBUBHYVAB-UHFFFAOYSA-N
XLogP1.14
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.14
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-(1-oxothian-4-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(2-methylpropylamino)methyl]-N-(1-oxothian-4-yl)-1,3,4-oxadiazol-2-amine (CID 106964758) is 5-[(2-methylpropylamino)methyl]-N-(1-oxothian-4-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(2-methylpropylamino)methyl]-N-(1-oxothian-4-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(2-methylpropylamino)methyl]-N-(1-oxothian-4-yl)-1,3,4-oxadiazol-2-amine is CC(C)CNCc1nnc(NC2CCS(=O)CC2)o1.
What is the InChIKey of 5-[(2-methylpropylamino)methyl]-N-(1-oxothian-4-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is XOHMUOBUBHYVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-9(2)7-13-8-11-15-16-12(18-11)14-10-3-5-19(17)6-4-10/h9-10,13H,3-8H2,1-2H3,(H,14,16).
What are the key properties of 5-[(2-methylpropylamino)methyl]-N-(1-oxothian-4-yl)-1,3,4-oxadiazol-2-amine?
5-[(2-methylpropylamino)methyl]-N-(1-oxothian-4-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 286.40 g/mol, XLogP of 1.14, 6 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-(1-oxothian-4-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106964758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).