4-[(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzenecarbothioamide

C18H17F3N2O4S — CID 58746032

IUPAC4-[(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCC12C[C@H](O)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C(N)=S)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C18H17F3N2O4S/c1-16-6-10(24)17(2,27-16)12-11(16)14(25)23(15(12)26)7-3-4-8(13(22)28)9(5-7)18(19,20)21/h3-5,10-12,24H,6H2,1-2H3,(H2,22,28)/t10-,11+,12-,16?,17?/m0/s1
InChIKeyCXGIGWZWCWLAEE-KHNNNQPQSA-N
MW414.41 g/mol
LogP1.76
Rot. Bonds2

About 4-[(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzenecarbothioamide

4-[(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 58746032) has the molecular formula C18H17F3N2O4S and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-[(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-[(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID58746032
Molecular FormulaC18H17F3N2O4S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC Name4-[(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCC12C[C@H](O)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C(N)=S)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C18H17F3N2O4S/c1-16-6-10(24)17(2,27-16)12-11(16)14(25)23(15(12)26)7-3-4-8(13(22)28)9(5-7)18(19,20)21/h3-5,10-12,24H,6H2,1-2H3,(H2,22,28)/t10-,11+,12-,16?,17?/m0/s1
InChIKeyCXGIGWZWCWLAEE-KHNNNQPQSA-N
XLogP1.76
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-[(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzenecarbothioamide (CID 58746032) is 4-[(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-[(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-[(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzenecarbothioamide is CC12C[C@H](O)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C(N)=S)c(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of 4-[(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is CXGIGWZWCWLAEE-KHNNNQPQSA-N. The full InChI is InChI=1S/C18H17F3N2O4S/c1-16-6-10(24)17(2,27-16)12-11(16)14(25)23(15(12)26)7-3-4-8(13(22)28)9(5-7)18(19,20)21/h3-5,10-12,24H,6H2,1-2H3,(H2,22,28)/t10-,11+,12-,16?,17?/m0/s1.
What are the key properties of 4-[(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzenecarbothioamide?
4-[(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 414.41 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 58746032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).