4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazinan-2-imine

C15H29N3S — CID 136848047

IUPAC4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazinan-2-imine
SMILESCCN1CCCC1C/N=C1/NC(C(C)(C)C)CCS1
InChIInChI=1S/C15H29N3S/c1-5-18-9-6-7-12(18)11-16-14-17-13(8-10-19-14)15(2,3)4/h12-13H,5-11H2,1-4H3,(H,16,17)
InChIKeyQVQAWNKVZVKPDR-UHFFFAOYSA-N
MW283.48 g/mol
LogP2.97
Rot. Bonds3

About 4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazinan-2-imine

4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazinan-2-imine (PubChem CID 136848047) has the molecular formula C15H29N3S and a molecular weight of 283.48 g/mol. Its IUPAC name is 4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazinan-2-imine
PubChem CID136848047
Molecular FormulaC15H29N3S
Molecular Weight283.48 g/mol
Exact Mass283.21
IUPAC Name4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazinan-2-imine
SMILESCCN1CCCC1C/N=C1/NC(C(C)(C)C)CCS1
InChIInChI=1S/C15H29N3S/c1-5-18-9-6-7-12(18)11-16-14-17-13(8-10-19-14)15(2,3)4/h12-13H,5-11H2,1-4H3,(H,16,17)
InChIKeyQVQAWNKVZVKPDR-UHFFFAOYSA-N
XLogP2.97
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-1,3-thiazolidin-2-imine
CID 135934644
4-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazinan-2-imine
CID 136848612
2-(3,3-dimethylbutyl)-1-ethylpyrrolidine
CID 58110544
2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]guanidine
CID 59851432
1,2-diethylpyrrolidine;hydrochloride
CID 175060343
ethane;1-ethyl-2-propylpyrrolidine
CID 143005022
1-ethyl-2-propylpyrrolidine;hydrofluoride
CID 175875195
ethane;(1-ethylpyrrolidin-2-yl)methanamine
CID 142961136
[(2R)-1-ethylpyrrolidin-2-yl]methanamine;hydrochloride
CID 46738121
1,2-diethylpiperidine
CID 19604037
(2R)-1-ethyl-2-(methoxymethyl)pyrrolidine
CID 59678139
ethane;(1-ethylpyrrolidin-2-yl)methanamine;methane
CID 142875932

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazinan-2-imine?
The IUPAC name of 4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazinan-2-imine (CID 136848047) is 4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazinan-2-imine.
What is the SMILES notation for 4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazinan-2-imine?
The canonical SMILES for 4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazinan-2-imine is CCN1CCCC1C/N=C1/NC(C(C)(C)C)CCS1.
What is the InChIKey of 4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazinan-2-imine?
The InChIKey is QVQAWNKVZVKPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3S/c1-5-18-9-6-7-12(18)11-16-14-17-13(8-10-19-14)15(2,3)4/h12-13H,5-11H2,1-4H3,(H,16,17).
What are the key properties of 4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazinan-2-imine?
4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazinan-2-imine has a molecular weight of 283.48 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazinan-2-imine is sourced from PubChem (CID 136848047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).