3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide

C20H27F2NS — CID 162525470

IUPAC3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide
SMILESCCC1CC2(C(N)=S)CC(CC(F)F)CC(c3ccccc3)(C1)C2
InChIInChI=1S/C20H27F2NS/c1-2-14-9-19(16-6-4-3-5-7-16)11-15(8-17(21)22)12-20(10-14,13-19)18(23)24/h3-7,14-15,17H,2,8-13H2,1H3,(H2,23,24)
InChIKeyAYMFKPGYIOCVTB-UHFFFAOYSA-N
MW351.51 g/mol
LogP5.47
Rot. Bonds5

About 3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide

3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide (PubChem CID 162525470) has the molecular formula C20H27F2NS and a molecular weight of 351.51 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide
PubChem CID162525470
Molecular FormulaC20H27F2NS
Molecular Weight351.51 g/mol
Exact Mass351.18
IUPAC Name3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide
SMILESCCC1CC2(C(N)=S)CC(CC(F)F)CC(c3ccccc3)(C1)C2
InChIInChI=1S/C20H27F2NS/c1-2-14-9-19(16-6-4-3-5-7-16)11-15(8-17(21)22)12-20(10-14,13-19)18(23)24/h3-7,14-15,17H,2,8-13H2,1H3,(H2,23,24)
InChIKeyAYMFKPGYIOCVTB-UHFFFAOYSA-N
XLogP5.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.51
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide?
The IUPAC name of 3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide (CID 162525470) is 3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide.
What is the SMILES notation for 3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide?
The canonical SMILES for 3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide is CCC1CC2(C(N)=S)CC(CC(F)F)CC(c3ccccc3)(C1)C2.
What is the InChIKey of 3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide?
The InChIKey is AYMFKPGYIOCVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2NS/c1-2-14-9-19(16-6-4-3-5-7-16)11-15(8-17(21)22)12-20(10-14,13-19)18(23)24/h3-7,14-15,17H,2,8-13H2,1H3,(H2,23,24).
What are the key properties of 3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide?
3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide has a molecular weight of 351.51 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide is sourced from PubChem (CID 162525470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).