7-[(difluoromethylamino)methyl]-3-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide

C19H26F2N2S — CID 166985134

IUPAC7-[(difluoromethylamino)methyl]-3-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide
SMILESCCC1CC2(c3ccccc3)CC(CNC(F)F)C(C(N)=S)(C1)C2
InChIInChI=1S/C19H26F2N2S/c1-2-13-8-18(14-6-4-3-5-7-14)10-15(11-23-17(20)21)19(9-13,12-18)16(22)24/h3-7,13,15,17,23H,2,8-12H2,1H3,(H2,22,24)
InChIKeyJKJRWLLXBHAHHG-UHFFFAOYSA-N
MW352.49 g/mol
LogP4.24
Rot. Bonds6

About 7-[(difluoromethylamino)methyl]-3-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide

7-[(difluoromethylamino)methyl]-3-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide (PubChem CID 166985134) has the molecular formula C19H26F2N2S and a molecular weight of 352.49 g/mol. Its IUPAC name is 7-[(difluoromethylamino)methyl]-3-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide.

Molecular Properties

Compound Name7-[(difluoromethylamino)methyl]-3-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide
PubChem CID166985134
Molecular FormulaC19H26F2N2S
Molecular Weight352.49 g/mol
Exact Mass352.18
IUPAC Name7-[(difluoromethylamino)methyl]-3-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide
SMILESCCC1CC2(c3ccccc3)CC(CNC(F)F)C(C(N)=S)(C1)C2
InChIInChI=1S/C19H26F2N2S/c1-2-13-8-18(14-6-4-3-5-7-14)10-15(11-23-17(20)21)19(9-13,12-18)16(22)24/h3-7,13,15,17,23H,2,8-12H2,1H3,(H2,22,24)
InChIKeyJKJRWLLXBHAHHG-UHFFFAOYSA-N
XLogP4.24
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide
CID 166908419
3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide
CID 162525470
7-ethyl-3-(ethylamino)-5-phenylbicyclo[3.2.1]octane-1-carbothioamide
CID 166909029
6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166909038
6-ethoxy-3-phenyladamantane-1-carbothioamide
CID 162526146
1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166985126
(5S)-6-benzyl-6-chloro-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166985086
6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide
CID 162525229
3-phenyl-6-propylideneadamantane-1-carboxamide
CID 166909043
3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide
CID 162754583
3-ethyl-1-phenylcyclobutane-1-carboxylic acid
CID 65000498
3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen
CID 162525363

Frequently Asked Questions

What is the IUPAC name of 7-[(difluoromethylamino)methyl]-3-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide?
The IUPAC name of 7-[(difluoromethylamino)methyl]-3-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide (CID 166985134) is 7-[(difluoromethylamino)methyl]-3-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide.
What is the SMILES notation for 7-[(difluoromethylamino)methyl]-3-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide?
The canonical SMILES for 7-[(difluoromethylamino)methyl]-3-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide is CCC1CC2(c3ccccc3)CC(CNC(F)F)C(C(N)=S)(C1)C2.
What is the InChIKey of 7-[(difluoromethylamino)methyl]-3-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide?
The InChIKey is JKJRWLLXBHAHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2S/c1-2-13-8-18(14-6-4-3-5-7-14)10-15(11-23-17(20)21)19(9-13,12-18)16(22)24/h3-7,13,15,17,23H,2,8-12H2,1H3,(H2,22,24).
What are the key properties of 7-[(difluoromethylamino)methyl]-3-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide?
7-[(difluoromethylamino)methyl]-3-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide has a molecular weight of 352.49 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(difluoromethylamino)methyl]-3-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide is sourced from PubChem (CID 166985134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).