2,2-dimethyl-1-(3-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propane-1-thione

C18H25NS — CID 122215583

IUPAC2,2-dimethyl-1-(3-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propane-1-thione
SMILESCC(C)(C)C(=S)N1CC2CCCC2C1c1ccccc1
InChIInChI=1S/C18H25NS/c1-18(2,3)17(20)19-12-14-10-7-11-15(14)16(19)13-8-5-4-6-9-13/h4-6,8-9,14-16H,7,10-12H2,1-3H3
InChIKeyAGSQNGKHCYZASQ-UHFFFAOYSA-N
MW287.47 g/mol
LogP4.83
Rot. Bonds1

About 2,2-dimethyl-1-(3-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propane-1-thione

2,2-dimethyl-1-(3-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propane-1-thione (PubChem CID 122215583) has the molecular formula C18H25NS and a molecular weight of 287.47 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propane-1-thione.

Molecular Properties

Compound Name2,2-dimethyl-1-(3-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propane-1-thione
PubChem CID122215583
Molecular FormulaC18H25NS
Molecular Weight287.47 g/mol
Exact Mass287.17
IUPAC Name2,2-dimethyl-1-(3-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propane-1-thione
SMILESCC(C)(C)C(=S)N1CC2CCCC2C1c1ccccc1
InChIInChI=1S/C18H25NS/c1-18(2,3)17(20)19-12-14-10-7-11-15(14)16(19)13-8-5-4-6-9-13/h4-6,8-9,14-16H,7,10-12H2,1-3H3
InChIKeyAGSQNGKHCYZASQ-UHFFFAOYSA-N
XLogP4.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 54.83
H-Bond Donors ≤ 50
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 2,2-dimethyl-1-(3-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propane-1-thione?
The IUPAC name of 2,2-dimethyl-1-(3-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propane-1-thione (CID 122215583) is 2,2-dimethyl-1-(3-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propane-1-thione.
What is the SMILES notation for 2,2-dimethyl-1-(3-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propane-1-thione?
The canonical SMILES for 2,2-dimethyl-1-(3-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propane-1-thione is CC(C)(C)C(=S)N1CC2CCCC2C1c1ccccc1.
What is the InChIKey of 2,2-dimethyl-1-(3-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propane-1-thione?
The InChIKey is AGSQNGKHCYZASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NS/c1-18(2,3)17(20)19-12-14-10-7-11-15(14)16(19)13-8-5-4-6-9-13/h4-6,8-9,14-16H,7,10-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(3-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propane-1-thione?
2,2-dimethyl-1-(3-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propane-1-thione has a molecular weight of 287.47 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(3-phenyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propane-1-thione is sourced from PubChem (CID 122215583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).