6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide

C20H29F2NS — CID 162525967

IUPAC6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide
SMILESCC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1C(F)F.NC=S
InChIInChI=1S/C19H26F2.CH3NS/c1-13-9-19(15-7-5-4-6-8-15)11-14(16(13)17(20)21)10-18(2,3)12-19;2-1-3/h4-8,13-14,16-17H,9-12H2,1-3H3;1H,(H2,2,3)
InChIKeyVSZVKUGWSZMWMC-UHFFFAOYSA-N
MW353.52 g/mol
LogP5.57
Rot. Bonds2

About 6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide

6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide (PubChem CID 162525967) has the molecular formula C20H29F2NS and a molecular weight of 353.52 g/mol. Its IUPAC name is 6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide.

Molecular Properties

Compound Name6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide
PubChem CID162525967
Molecular FormulaC20H29F2NS
Molecular Weight353.52 g/mol
Exact Mass353.20
IUPAC Name6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide
SMILESCC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1C(F)F.NC=S
InChIInChI=1S/C19H26F2.CH3NS/c1-13-9-19(15-7-5-4-6-8-15)11-14(16(13)17(20)21)10-18(2,3)12-19;2-1-3/h4-8,13-14,16-17H,9-12H2,1-3H3;1H,(H2,2,3)
InChIKeyVSZVKUGWSZMWMC-UHFFFAOYSA-N
XLogP5.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.52
LogP ≤ 55.57
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 6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide?
The IUPAC name of 6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide (CID 162525967) is 6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide.
What is the SMILES notation for 6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide?
The canonical SMILES for 6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide is CC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1C(F)F.NC=S.
What is the InChIKey of 6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide?
The InChIKey is VSZVKUGWSZMWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2.CH3NS/c1-13-9-19(15-7-5-4-6-8-15)11-14(16(13)17(20)21)10-18(2,3)12-19;2-1-3/h4-8,13-14,16-17H,9-12H2,1-3H3;1H,(H2,2,3).
What are the key properties of 6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide?
6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide has a molecular weight of 353.52 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide is sourced from PubChem (CID 162525967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).