N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethylsulfonylethanamine

C12H22N2O2S2 — CID 103642971

IUPACN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethylsulfonylethanamine
SMILESCCS(=O)(=O)CCNCc1cnc(C(C)(C)C)s1
InChIInChI=1S/C12H22N2O2S2/c1-5-18(15,16)7-6-13-8-10-9-14-11(17-10)12(2,3)4/h9,13H,5-8H2,1-4H3
InChIKeyHDFOHCOSHCOVEN-UHFFFAOYSA-N
MW290.45 g/mol
LogP1.96
Rot. Bonds6

About N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethylsulfonylethanamine

N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethylsulfonylethanamine (PubChem CID 103642971) has the molecular formula C12H22N2O2S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethylsulfonylethanamine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethylsulfonylethanamine
PubChem CID103642971
Molecular FormulaC12H22N2O2S2
Molecular Weight290.45 g/mol
Exact Mass290.11
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethylsulfonylethanamine
SMILESCCS(=O)(=O)CCNCc1cnc(C(C)(C)C)s1
InChIInChI=1S/C12H22N2O2S2/c1-5-18(15,16)7-6-13-8-10-9-14-11(17-10)12(2,3)4/h9,13H,5-8H2,1-4H3
InChIKeyHDFOHCOSHCOVEN-UHFFFAOYSA-N
XLogP1.96
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfonyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 115684331
4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide
CID 119126639
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491448
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115593187
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396411
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664449
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904081
2-[[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]methyl]-2-ethylbutan-1-ol
CID 103845616
2-[3-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propoxy]ethanol
CID 103992620
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-pyridin-4-ylmethanamine
CID 63032797
1-(5-bromothiophen-2-yl)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]methanamine
CID 55138618
2-but-3-enoxy-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 103854496

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethylsulfonylethanamine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethylsulfonylethanamine (CID 103642971) is N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethylsulfonylethanamine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethylsulfonylethanamine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethylsulfonylethanamine is CCS(=O)(=O)CCNCc1cnc(C(C)(C)C)s1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethylsulfonylethanamine?
The InChIKey is HDFOHCOSHCOVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S2/c1-5-18(15,16)7-6-13-8-10-9-14-11(17-10)12(2,3)4/h9,13H,5-8H2,1-4H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethylsulfonylethanamine?
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethylsulfonylethanamine has a molecular weight of 290.45 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethylsulfonylethanamine is sourced from PubChem (CID 103642971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).