1-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-3-(propylamino)propan-2-ol

C11H25N3O3S — CID 112751968

IUPAC1-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CN1CCN(CCC)S1(=O)=O
InChIInChI=1S/C11H25N3O3S/c1-3-5-12-9-11(15)10-14-8-7-13(6-4-2)18(14,16)17/h11-12,15H,3-10H2,1-2H3
InChIKeyMRATXRJMHRINEI-UHFFFAOYSA-N
MW279.41 g/mol
LogP-0.38
Rot. Bonds8

About 1-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-3-(propylamino)propan-2-ol

1-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-3-(propylamino)propan-2-ol (PubChem CID 112751968) has the molecular formula C11H25N3O3S and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-3-(propylamino)propan-2-ol
PubChem CID112751968
Molecular FormulaC11H25N3O3S
Molecular Weight279.41 g/mol
Exact Mass279.16
IUPAC Name1-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CN1CCN(CCC)S1(=O)=O
InChIInChI=1S/C11H25N3O3S/c1-3-5-12-9-11(15)10-14-8-7-13(6-4-2)18(14,16)17/h11-12,15H,3-10H2,1-2H3
InChIKeyMRATXRJMHRINEI-UHFFFAOYSA-N
XLogP-0.38
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-3-(propylamino)propan-2-ol (CID 112751968) is 1-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-3-(propylamino)propan-2-ol is CCCNCC(O)CN1CCN(CCC)S1(=O)=O.
What is the InChIKey of 1-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-3-(propylamino)propan-2-ol?
The InChIKey is MRATXRJMHRINEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O3S/c1-3-5-12-9-11(15)10-14-8-7-13(6-4-2)18(14,16)17/h11-12,15H,3-10H2,1-2H3.
What are the key properties of 1-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-3-(propylamino)propan-2-ol?
1-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-3-(propylamino)propan-2-ol has a molecular weight of 279.41 g/mol, XLogP of -0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-5-propyl-1,2,5-thiadiazolidin-2-yl)-3-(propylamino)propan-2-ol is sourced from PubChem (CID 112751968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).