3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide

C19H25F2NS — CID 166908419

IUPAC3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide
SMILESCCC1CC2(c3ccccc3)CC(CC(F)F)CC1(C(N)=S)C2
InChIInChI=1S/C19H25F2NS/c1-2-14-11-18(15-6-4-3-5-7-15)9-13(8-16(20)21)10-19(14,12-18)17(22)23/h3-7,13-14,16H,2,8-12H2,1H3,(H2,22,23)
InChIKeyULQQXIWVSFNYSK-UHFFFAOYSA-N
MW337.48 g/mol
LogP5.08
Rot. Bonds5

About 3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide

3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide (PubChem CID 166908419) has the molecular formula C19H25F2NS and a molecular weight of 337.48 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide
PubChem CID166908419
Molecular FormulaC19H25F2NS
Molecular Weight337.48 g/mol
Exact Mass337.17
IUPAC Name3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide
SMILESCCC1CC2(c3ccccc3)CC(CC(F)F)CC1(C(N)=S)C2
InChIInChI=1S/C19H25F2NS/c1-2-14-11-18(15-6-4-3-5-7-15)9-13(8-16(20)21)10-19(14,12-18)17(22)23/h3-7,13-14,16H,2,8-12H2,1H3,(H2,22,23)
InChIKeyULQQXIWVSFNYSK-UHFFFAOYSA-N
XLogP5.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.48
LogP ≤ 55.08
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[3.2.1]octane-1-carbothioamide?
The IUPAC name of 3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide (CID 166908419) is 3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide.
What is the SMILES notation for 3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide?
The canonical SMILES for 3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide is CCC1CC2(c3ccccc3)CC(CC(F)F)CC1(C(N)=S)C2.
What is the InChIKey of 3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide?
The InChIKey is ULQQXIWVSFNYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NS/c1-2-14-11-18(15-6-4-3-5-7-15)9-13(8-16(20)21)10-19(14,12-18)17(22)23/h3-7,13-14,16H,2,8-12H2,1H3,(H2,22,23).
What are the key properties of 3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide?
3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide has a molecular weight of 337.48 g/mol, XLogP of 5.08, 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[3.2.1]octane-1-carbothioamide is sourced from PubChem (CID 166908419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).