N-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine

C11H20N2O2S2 — CID 82426424

IUPACN-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CS(=O)(=O)CC)nc1C
InChIInChI=1S/C11H20N2O2S2/c1-4-6-12-7-10-9(3)13-11(16-10)8-17(14,15)5-2/h12H,4-8H2,1-3H3
InChIKeyYPDFBRSHMPQLBU-UHFFFAOYSA-N
MW276.43 g/mol
LogP1.89
Rot. Bonds7

About N-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 82426424) has the molecular formula C11H20N2O2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is N-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID82426424
Molecular FormulaC11H20N2O2S2
Molecular Weight276.43 g/mol
Exact Mass276.10
IUPAC NameN-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CS(=O)(=O)CC)nc1C
InChIInChI=1S/C11H20N2O2S2/c1-4-6-12-7-10-9(3)13-11(16-10)8-17(14,15)5-2/h12H,4-8H2,1-3H3
InChIKeyYPDFBRSHMPQLBU-UHFFFAOYSA-N
XLogP1.89
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 51.89
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

N-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82426448
N-methyl-1-[4-methyl-2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]methanamine
CID 82193645
N-[[2-(tert-butylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 65138300
N-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82434472
2-methoxy-N-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82426453
N-[[2-[(3,4-dimethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62904386
N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 62403726
N-methyl-1-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanamine
CID 62472745
N-[[4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82436808
N-[[4-methyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82426303
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pentan-1-amine
CID 64539296
N-[[2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62403730

Frequently Asked Questions

What is the IUPAC name of N-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 82426424) is N-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(CS(=O)(=O)CC)nc1C.
What is the InChIKey of N-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is YPDFBRSHMPQLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S2/c1-4-6-12-7-10-9(3)13-11(16-10)8-17(14,15)5-2/h12H,4-8H2,1-3H3.
What are the key properties of N-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 276.43 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 82426424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).