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

C19H28N2S — CID 166909029

IUPAC7-ethyl-3-(ethylamino)-5-phenylbicyclo[3.2.1]octane-1-carbothioamide
SMILESCCNC1CC2(c3ccccc3)CC(CC)C(C(N)=S)(C1)C2
InChIInChI=1S/C19H28N2S/c1-3-14-10-18(15-8-6-5-7-9-15)11-16(21-4-2)12-19(14,13-18)17(20)22/h5-9,14,16,21H,3-4,10-13H2,1-2H3,(H2,20,22)
InChIKeyTZQHLWUIYIQGKB-UHFFFAOYSA-N
MW316.51 g/mol
LogP3.79
Rot. Bonds5

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

7-ethyl-3-(ethylamino)-5-phenylbicyclo[3.2.1]octane-1-carbothioamide (PubChem CID 166909029) has the molecular formula C19H28N2S and a molecular weight of 316.51 g/mol. Its IUPAC name is 7-ethyl-3-(ethylamino)-5-phenylbicyclo[3.2.1]octane-1-carbothioamide.

Molecular Properties

Compound Name7-ethyl-3-(ethylamino)-5-phenylbicyclo[3.2.1]octane-1-carbothioamide
PubChem CID166909029
Molecular FormulaC19H28N2S
Molecular Weight316.51 g/mol
Exact Mass316.20
IUPAC Name7-ethyl-3-(ethylamino)-5-phenylbicyclo[3.2.1]octane-1-carbothioamide
SMILESCCNC1CC2(c3ccccc3)CC(CC)C(C(N)=S)(C1)C2
InChIInChI=1S/C19H28N2S/c1-3-14-10-18(15-8-6-5-7-9-15)11-16(21-4-2)12-19(14,13-18)17(20)22/h5-9,14,16,21H,3-4,10-13H2,1-2H3,(H2,20,22)
InChIKeyTZQHLWUIYIQGKB-UHFFFAOYSA-N
XLogP3.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 7-ethyl-3-(ethylamino)-5-phenylbicyclo[3.2.1]octane-1-carbothioamide?
The IUPAC name of 7-ethyl-3-(ethylamino)-5-phenylbicyclo[3.2.1]octane-1-carbothioamide (CID 166909029) is 7-ethyl-3-(ethylamino)-5-phenylbicyclo[3.2.1]octane-1-carbothioamide.
What is the SMILES notation for 7-ethyl-3-(ethylamino)-5-phenylbicyclo[3.2.1]octane-1-carbothioamide?
The canonical SMILES for 7-ethyl-3-(ethylamino)-5-phenylbicyclo[3.2.1]octane-1-carbothioamide is CCNC1CC2(c3ccccc3)CC(CC)C(C(N)=S)(C1)C2.
What is the InChIKey of 7-ethyl-3-(ethylamino)-5-phenylbicyclo[3.2.1]octane-1-carbothioamide?
The InChIKey is TZQHLWUIYIQGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2S/c1-3-14-10-18(15-8-6-5-7-9-15)11-16(21-4-2)12-19(14,13-18)17(20)22/h5-9,14,16,21H,3-4,10-13H2,1-2H3,(H2,20,22).
What are the key properties of 7-ethyl-3-(ethylamino)-5-phenylbicyclo[3.2.1]octane-1-carbothioamide?
7-ethyl-3-(ethylamino)-5-phenylbicyclo[3.2.1]octane-1-carbothioamide has a molecular weight of 316.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-(ethylamino)-5-phenylbicyclo[3.2.1]octane-1-carbothioamide is sourced from PubChem (CID 166909029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).