1-[(3aR,5S,6R,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)thiourea

C21H27FN2O5S — CID 25121816

About 1-[(3aR,5S,6R,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)thiourea

1-[(3aR,5S,6R,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)thiourea (PubChem CID 25121816) has the molecular formula C21H27FN2O5S and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-[(3aR,5S,6R,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

• Compound Name: 1-[(3aR,5S,6R,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)thiourea
• PubChem CID: 25121816
• Molecular Formula: C21H27FN2O5S
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.16
• IUPAC Name: 1-[(3aR,5S,6R,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)thiourea
• SMILES: CC1(C)O[C@H]2O[C@H]([C@H]3COC4(CCCC4)O3)[C@@H](NC(=S)Nc3ccc(F)cc3)[C@H]2O1
• InChI: InChI=1S/C21H27FN2O5S/c1-20(2)28-17-15(24-19(30)23-13-7-5-12(22)6-8-13)16(26-18(17)29-20)14-11-25-21(27-14)9-3-4-10-21/h5-8,14-18H,3-4,9-11H2,1-2H3,(H2,23,24,30)/t14-,15-,16-,17-,18-/m1/s1
• InChIKey: OPDMSJSWLKNKFA-DUQPFJRNSA-N
• XLogP: 3.04
• TPSA: 70.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6R,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)thiourea?

The IUPAC name of 1-[(3aR,5S,6R,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)thiourea (CID 25121816) is 1-[(3aR,5S,6R,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)thiourea.

What is the SMILES notation for 1-[(3aR,5S,6R,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)thiourea?

The canonical SMILES for 1-[(3aR,5S,6R,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)thiourea is CC1(C)O[C@H]2O[C@H]([C@H]3COC4(CCCC4)O3)[C@@H](NC(=S)Nc3ccc(F)cc3)[C@H]2O1.

What is the InChIKey of 1-[(3aR,5S,6R,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)thiourea?

The InChIKey is OPDMSJSWLKNKFA-DUQPFJRNSA-N. The full InChI is InChI=1S/C21H27FN2O5S/c1-20(2)28-17-15(24-19(30)23-13-7-5-12(22)6-8-13)16(26-18(17)29-20)14-11-25-21(27-14)9-3-4-10-21/h5-8,14-18H,3-4,9-11H2,1-2H3,(H2,23,24,30)/t14-,15-,16-,17-,18-/m1/s1.

What are the key properties of 1-[(3aR,5S,6R,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)thiourea?

1-[(3aR,5S,6R,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)thiourea has a molecular weight of 438.52 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,5S,6R,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 25121816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).