5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylbutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-thione

C17H24FN3O3S2 — CID 178069550

About 5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylbutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-thione

5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylbutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-thione (PubChem CID 178069550) has the molecular formula C17H24FN3O3S2 and a molecular weight of 401.53 g/mol. Its IUPAC name is 5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylbutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-thione.

Molecular Properties

• Compound Name: 5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylbutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-thione
• PubChem CID: 178069550
• Molecular Formula: C17H24FN3O3S2
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.12
• IUPAC Name: 5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylbutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-thione
• SMILES: CC(C)CCN[C@@H]1CCc2cc(O)c(N3CC(=S)NS3(=O)=O)c(F)c2C1
• InChI: InChI=1S/C17H24FN3O3S2/c1-10(2)5-6-19-12-4-3-11-7-14(22)17(16(18)13(11)8-12)21-9-15(25)20-26(21,23)24/h7,10,12,19,22H,3-6,8-9H2,1-2H3,(H,20,25)/t12-/m1/s1
• InChIKey: YEBCAOJPSLOJML-GFCCVEGCSA-N
• XLogP: 2.01
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylbutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-thione?

The IUPAC name of 5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylbutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-thione (CID 178069550) is 5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylbutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-thione.

What is the SMILES notation for 5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylbutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-thione?

The canonical SMILES for 5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylbutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-thione is CC(C)CCN[C@@H]1CCc2cc(O)c(N3CC(=S)NS3(=O)=O)c(F)c2C1.

What is the InChIKey of 5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylbutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-thione?

The InChIKey is YEBCAOJPSLOJML-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24FN3O3S2/c1-10(2)5-6-19-12-4-3-11-7-14(22)17(16(18)13(11)8-12)21-9-15(25)20-26(21,23)24/h7,10,12,19,22H,3-6,8-9H2,1-2H3,(H,20,25)/t12-/m1/s1.

What are the key properties of 5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylbutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-thione?

5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylbutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-thione has a molecular weight of 401.53 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylbutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-thione is sourced from PubChem (CID 178069550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).