3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide

C19H27NS — CID 162754583

IUPAC3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide
SMILESCCC1(c2ccccc2)CC2CC(C(N)=S)(C1)CC2(C)C
InChIInChI=1S/C19H27NS/c1-4-18(14-8-6-5-7-9-14)10-15-11-19(13-18,16(20)21)12-17(15,2)3/h5-9,15H,4,10-13H2,1-3H3,(H2,20,21)
InChIKeyJQFQODBPQNQOSY-UHFFFAOYSA-N
MW301.50 g/mol
LogP4.84
Rot. Bonds3

About 3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide

3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide (PubChem CID 162754583) has the molecular formula C19H27NS and a molecular weight of 301.50 g/mol. Its IUPAC name is 3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide.

Molecular Properties

Compound Name3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide
PubChem CID162754583
Molecular FormulaC19H27NS
Molecular Weight301.50 g/mol
Exact Mass301.19
IUPAC Name3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide
SMILESCCC1(c2ccccc2)CC2CC(C(N)=S)(C1)CC2(C)C
InChIInChI=1S/C19H27NS/c1-4-18(14-8-6-5-7-9-14)10-15-11-19(13-18,16(20)21)12-17(15,2)3/h5-9,15H,4,10-13H2,1-3H3,(H2,20,21)
InChIKeyJQFQODBPQNQOSY-UHFFFAOYSA-N
XLogP4.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 54.84
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-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide?
The IUPAC name of 3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide (CID 162754583) is 3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide.
What is the SMILES notation for 3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide?
The canonical SMILES for 3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide is CCC1(c2ccccc2)CC2CC(C(N)=S)(C1)CC2(C)C.
What is the InChIKey of 3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide?
The InChIKey is JQFQODBPQNQOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NS/c1-4-18(14-8-6-5-7-9-14)10-15-11-19(13-18,16(20)21)12-17(15,2)3/h5-9,15H,4,10-13H2,1-3H3,(H2,20,21).
What are the key properties of 3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide?
3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide has a molecular weight of 301.50 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide is sourced from PubChem (CID 162754583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).