2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione

C18H27NS — CID 158025071

IUPAC2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione
SMILESCC(C)c1cccc(C(C)C)c1CC(=S)N1CCCC1
InChIInChI=1S/C18H27NS/c1-13(2)15-8-7-9-16(14(3)4)17(15)12-18(20)19-10-5-6-11-19/h7-9,13-14H,5-6,10-12H2,1-4H3
InChIKeyWHZITXFTVJDJCL-UHFFFAOYSA-N
MW289.49 g/mol
LogP4.90
Rot. Bonds4

About 2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione

2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione (PubChem CID 158025071) has the molecular formula C18H27NS and a molecular weight of 289.49 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione
PubChem CID158025071
Molecular FormulaC18H27NS
Molecular Weight289.49 g/mol
Exact Mass289.19
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione
SMILESCC(C)c1cccc(C(C)C)c1CC(=S)N1CCCC1
InChIInChI=1S/C18H27NS/c1-13(2)15-8-7-9-16(14(3)4)17(15)12-18(20)19-10-5-6-11-19/h7-9,13-14H,5-6,10-12H2,1-4H3
InChIKeyWHZITXFTVJDJCL-UHFFFAOYSA-N
XLogP4.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione (CID 158025071) is 2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione is CC(C)c1cccc(C(C)C)c1CC(=S)N1CCCC1.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione?
The InChIKey is WHZITXFTVJDJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NS/c1-13(2)15-8-7-9-16(14(3)4)17(15)12-18(20)19-10-5-6-11-19/h7-9,13-14H,5-6,10-12H2,1-4H3.
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione?
2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione has a molecular weight of 289.49 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione is sourced from PubChem (CID 158025071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).