2-tert-butylsulfanyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine

C12H22N2S2 — CID 115684335

IUPAC2-tert-butylsulfanyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
SMILESCCc1ncc(CNCCSC(C)(C)C)s1
InChIInChI=1S/C12H22N2S2/c1-5-11-14-9-10(16-11)8-13-6-7-15-12(2,3)4/h9,13H,5-8H2,1-4H3
InChIKeyKJQCDXNWTXCPOO-UHFFFAOYSA-N
MW258.46 g/mol
LogP3.33
Rot. Bonds6

About 2-tert-butylsulfanyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine

2-tert-butylsulfanyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine (PubChem CID 115684335) has the molecular formula C12H22N2S2 and a molecular weight of 258.46 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
PubChem CID115684335
Molecular FormulaC12H22N2S2
Molecular Weight258.46 g/mol
Exact Mass258.12
IUPAC Name2-tert-butylsulfanyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
SMILESCCc1ncc(CNCCSC(C)(C)C)s1
InChIInChI=1S/C12H22N2S2/c1-5-11-14-9-10(16-11)8-13-6-7-15-12(2,3)4/h9,13H,5-8H2,1-4H3
InChIKeyKJQCDXNWTXCPOO-UHFFFAOYSA-N
XLogP3.33
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butylsulfanyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 115614481
2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethanol
CID 60982756
4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122127045
2-cyclopentyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 60983544
N'-[(2-ethyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine
CID 60982775
2-ethylsulfonyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 115684331
1-(2-ethyl-1,3-thiazol-5-yl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103741081
1-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-methylbutan-2-ol
CID 65107863
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 60982755
N-[[2-(tert-butylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 65138358
N-[[2-(tert-butylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 65138412
methyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]propanoate
CID 60982151

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine?
The IUPAC name of 2-tert-butylsulfanyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine (CID 115684335) is 2-tert-butylsulfanyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine.
What is the SMILES notation for 2-tert-butylsulfanyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine?
The canonical SMILES for 2-tert-butylsulfanyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine is CCc1ncc(CNCCSC(C)(C)C)s1.
What is the InChIKey of 2-tert-butylsulfanyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine?
The InChIKey is KJQCDXNWTXCPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S2/c1-5-11-14-9-10(16-11)8-13-6-7-15-12(2,3)4/h9,13H,5-8H2,1-4H3.
What are the key properties of 2-tert-butylsulfanyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine?
2-tert-butylsulfanyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine has a molecular weight of 258.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 115684335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).