5-[[tert-butyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione

C12H24N2S — CID 176600937

IUPAC5-[[tert-butyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione
SMILESCC(C)N(CC1CC(=S)CN1)C(C)(C)C
InChIInChI=1S/C12H24N2S/c1-9(2)14(12(3,4)5)8-10-6-11(15)7-13-10/h9-10,13H,6-8H2,1-5H3
InChIKeyXGLTVLLECLQQPL-UHFFFAOYSA-N
MW228.40 g/mol
LogP2.23
Rot. Bonds3

About 5-[[tert-butyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione

5-[[tert-butyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione (PubChem CID 176600937) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 5-[[tert-butyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione.

Molecular Properties

Compound Name5-[[tert-butyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione
PubChem CID176600937
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name5-[[tert-butyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione
SMILESCC(C)N(CC1CC(=S)CN1)C(C)(C)C
InChIInChI=1S/C12H24N2S/c1-9(2)14(12(3,4)5)8-10-6-11(15)7-13-10/h9-10,13H,6-8H2,1-5H3
InChIKeyXGLTVLLECLQQPL-UHFFFAOYSA-N
XLogP2.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[methyl(pentan-3-yl)amino]methyl]pyrrolidine-3-thione
CID 168883231
5-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione
CID 176601793
2-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidine-3-thione
CID 176601955
5-[[di(propan-2-yl)amino]methyl]pyrrolidin-3-one
CID 176601857
N-[(3,3-difluoropyrrolidin-2-yl)methyl]-2-methyl-N-propan-2-ylpropan-2-amine
CID 176600925
5-[2-[tert-butyl(propan-2-yl)amino]ethyl]pyrrolidin-3-ol
CID 176601408
2-[tert-butyl(propan-2-yl)amino]ethanol
CID 54545866
2-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-ylmethyl)propan-1-amine
CID 112754535
N-propan-2-yl-N-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-ylmethyl)pentan-1-amine
CID 79354436
2-N-ethyl-1-N,1-N-dimethyl-2-N-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)propane-1,2-diamine
CID 103189516
N-(azetidin-2-ylmethyl)-N,2-dimethylpropan-2-amine
CID 130948944
2,2-dimethyl-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106603129

Frequently Asked Questions

What is the IUPAC name of 5-[[tert-butyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione?
The IUPAC name of 5-[[tert-butyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione (CID 176600937) is 5-[[tert-butyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione.
What is the SMILES notation for 5-[[tert-butyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione?
The canonical SMILES for 5-[[tert-butyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione is CC(C)N(CC1CC(=S)CN1)C(C)(C)C.
What is the InChIKey of 5-[[tert-butyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione?
The InChIKey is XGLTVLLECLQQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-9(2)14(12(3,4)5)8-10-6-11(15)7-13-10/h9-10,13H,6-8H2,1-5H3.
What are the key properties of 5-[[tert-butyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione?
5-[[tert-butyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione has a molecular weight of 228.40 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[tert-butyl(propan-2-yl)amino]methyl]pyrrolidine-3-thione is sourced from PubChem (CID 176600937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).