3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen

C20H31NS2 — CID 162525363

IUPAC3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen
SMILESCCSC(C)C1CC2(C(N)=S)CCCC(c3ccccc3)(C1)C2.[H][H]
InChIInChI=1S/C20H29NS2.H2/c1-3-23-15(2)16-12-19(17-8-5-4-6-9-17)10-7-11-20(13-16,14-19)18(21)22;/h4-6,8-9,15-16H,3,7,10-14H2,1-2H3,(H2,21,22);1H
InChIKeyZCCZSLORPMHMSV-UHFFFAOYSA-N
MW349.61 g/mol
LogP5.57
Rot. Bonds5

About 3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen

3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen (PubChem CID 162525363) has the molecular formula C20H31NS2 and a molecular weight of 349.61 g/mol. Its IUPAC name is 3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen.

Molecular Properties

Compound Name3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen
PubChem CID162525363
Molecular FormulaC20H31NS2
Molecular Weight349.61 g/mol
Exact Mass349.19
IUPAC Name3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen
SMILESCCSC(C)C1CC2(C(N)=S)CCCC(c3ccccc3)(C1)C2.[H][H]
InChIInChI=1S/C20H29NS2.H2/c1-3-23-15(2)16-12-19(17-8-5-4-6-9-17)10-7-11-20(13-16,14-19)18(21)22;/h4-6,8-9,15-16H,3,7,10-14H2,1-2H3,(H2,21,22);1H
InChIKeyZCCZSLORPMHMSV-UHFFFAOYSA-N
XLogP5.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.61
LogP ≤ 55.57
H-Bond Donors ≤ 51
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 3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen?
The IUPAC name of 3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen (CID 162525363) is 3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen.
What is the SMILES notation for 3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen?
The canonical SMILES for 3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen is CCSC(C)C1CC2(C(N)=S)CCCC(c3ccccc3)(C1)C2.[H][H].
What is the InChIKey of 3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen?
The InChIKey is ZCCZSLORPMHMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NS2.H2/c1-3-23-15(2)16-12-19(17-8-5-4-6-9-17)10-7-11-20(13-16,14-19)18(21)22;/h4-6,8-9,15-16H,3,7,10-14H2,1-2H3,(H2,21,22);1H.
What are the key properties of 3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen?
3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen has a molecular weight of 349.61 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfanylethyl)-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide;molecular hydrogen is sourced from PubChem (CID 162525363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).