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

C11H20N4O2S — CID 106964748

IUPACN-(1-oxothian-4-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)NCc1nnc(NC2CCS(=O)CC2)o1
InChIInChI=1S/C11H20N4O2S/c1-8(2)12-7-10-14-15-11(17-10)13-9-3-5-18(16)6-4-9/h8-9,12H,3-7H2,1-2H3,(H,13,15)
InChIKeyPBCSIAVGTFYQNL-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.89
Rot. Bonds5

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

N-(1-oxothian-4-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106964748) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-(1-oxothian-4-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(1-oxothian-4-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID106964748
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC NameN-(1-oxothian-4-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)NCc1nnc(NC2CCS(=O)CC2)o1
InChIInChI=1S/C11H20N4O2S/c1-8(2)12-7-10-14-15-11(17-10)13-9-3-5-18(16)6-4-9/h8-9,12H,3-7H2,1-2H3,(H,13,15)
InChIKeyPBCSIAVGTFYQNL-UHFFFAOYSA-N
XLogP0.89
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-oxothian-4-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(1-oxothian-4-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine (CID 106964748) is N-(1-oxothian-4-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(1-oxothian-4-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(1-oxothian-4-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine is CC(C)NCc1nnc(NC2CCS(=O)CC2)o1.
What is the InChIKey of N-(1-oxothian-4-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is PBCSIAVGTFYQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-8(2)12-7-10-14-15-11(17-10)13-9-3-5-18(16)6-4-9/h8-9,12H,3-7H2,1-2H3,(H,13,15).
What are the key properties of N-(1-oxothian-4-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
N-(1-oxothian-4-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 272.37 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-oxothian-4-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106964748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).