4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine

C11H20N2S2 — CID 115660477

IUPAC4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
SMILESCCSCCC(C)NCc1csc(C)n1
InChIInChI=1S/C11H20N2S2/c1-4-14-6-5-9(2)12-7-11-8-15-10(3)13-11/h8-9,12H,4-7H2,1-3H3
InChIKeyDESULAYBBCRSMO-UHFFFAOYSA-N
MW244.43 g/mol
LogP3.07
Rot. Bonds7

About 4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine

4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine (PubChem CID 115660477) has the molecular formula C11H20N2S2 and a molecular weight of 244.43 g/mol. Its IUPAC name is 4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
PubChem CID115660477
Molecular FormulaC11H20N2S2
Molecular Weight244.43 g/mol
Exact Mass244.11
IUPAC Name4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
SMILESCCSCCC(C)NCc1csc(C)n1
InChIInChI=1S/C11H20N2S2/c1-4-14-6-5-9(2)12-7-11-8-15-10(3)13-11/h8-9,12H,4-7H2,1-3H3
InChIKeyDESULAYBBCRSMO-UHFFFAOYSA-N
XLogP3.07
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.43
LogP ≤ 53.07
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

4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103268696
(2S)-4-methyl-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pentan-2-amine
CID 95123080
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-thiophen-2-ylpropan-2-amine
CID 43432807
4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine
CID 115660494
1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
CID 79245829
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,4,5-trimethylphenyl)ethanamine
CID 61281296
5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]heptan-3-amine
CID 61281288
1-ethoxy-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
CID 103271203
1-(1,3-dimethylpyrazol-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 63378657
N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pentan-2-amine;hydrochloride
CID 115589570
(1R)-1-(2-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 28781310
1-(2,5-dimethylfuran-3-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 61282442

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine?
The IUPAC name of 4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine (CID 115660477) is 4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine.
What is the SMILES notation for 4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine?
The canonical SMILES for 4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine is CCSCCC(C)NCc1csc(C)n1.
What is the InChIKey of 4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine?
The InChIKey is DESULAYBBCRSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S2/c1-4-14-6-5-9(2)12-7-11-8-15-10(3)13-11/h8-9,12H,4-7H2,1-3H3.
What are the key properties of 4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine?
4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine has a molecular weight of 244.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine is sourced from PubChem (CID 115660477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).