1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)-4-methylimidazole-2-thione

C22H27FN2O5S — CID 25117928

IUPAC1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)-4-methylimidazole-2-thione
SMILESCc1cn([C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H]2COC(C)(C)O2)c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O5S/c1-12-10-24(20(31)25(12)14-8-6-13(23)7-9-14)16-17(15-11-26-21(2,3)28-15)27-19-18(16)29-22(4,5)30-19/h6-10,15-19H,11H2,1-5H3/t15-,16+,17-,18-,19-/m1/s1
InChIKeySDQKCNHKSQDJRS-RHQZKXFESA-N
MW450.53 g/mol
LogP4.02
Rot. Bonds3

About 1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)-4-methylimidazole-2-thione

1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)-4-methylimidazole-2-thione (PubChem CID 25117928) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is 1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)-4-methylimidazole-2-thione.

Molecular Properties

Compound Name1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)-4-methylimidazole-2-thione
PubChem CID25117928
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)-4-methylimidazole-2-thione
SMILESCc1cn([C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H]2COC(C)(C)O2)c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O5S/c1-12-10-24(20(31)25(12)14-8-6-13(23)7-9-14)16-17(15-11-26-21(2,3)28-15)27-19-18(16)29-22(4,5)30-19/h6-10,15-19H,11H2,1-5H3/t15-,16+,17-,18-,19-/m1/s1
InChIKeySDQKCNHKSQDJRS-RHQZKXFESA-N
XLogP4.02
TPSA56.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)-4-methylimidazole-2-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)-4-methylimidazole-2-thione?
The IUPAC name of 1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)-4-methylimidazole-2-thione (CID 25117928) is 1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)-4-methylimidazole-2-thione.
What is the SMILES notation for 1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)-4-methylimidazole-2-thione?
The canonical SMILES for 1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)-4-methylimidazole-2-thione is Cc1cn([C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H]2COC(C)(C)O2)c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)-4-methylimidazole-2-thione?
The InChIKey is SDQKCNHKSQDJRS-RHQZKXFESA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-12-10-24(20(31)25(12)14-8-6-13(23)7-9-14)16-17(15-11-26-21(2,3)28-15)27-19-18(16)29-22(4,5)30-19/h6-10,15-19H,11H2,1-5H3/t15-,16+,17-,18-,19-/m1/s1.
What are the key properties of 1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)-4-methylimidazole-2-thione?
1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)-4-methylimidazole-2-thione has a molecular weight of 450.53 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)-4-methylimidazole-2-thione is sourced from PubChem (CID 25117928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).