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

C12H22N2O2S2 — CID 82426448

IUPACN-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CS(=O)(=O)C(C)C)nc1C
InChIInChI=1S/C12H22N2O2S2/c1-5-6-13-7-11-10(4)14-12(17-11)8-18(15,16)9(2)3/h9,13H,5-8H2,1-4H3
InChIKeyMIXTVQRXZUSASJ-UHFFFAOYSA-N
MW290.45 g/mol
LogP2.27
Rot. Bonds7

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

N-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 82426448) has the molecular formula C12H22N2O2S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is N-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID82426448
Molecular FormulaC12H22N2O2S2
Molecular Weight290.45 g/mol
Exact Mass290.11
IUPAC NameN-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CS(=O)(=O)C(C)C)nc1C
InChIInChI=1S/C12H22N2O2S2/c1-5-6-13-7-11-10(4)14-12(17-11)8-18(15,16)9(2)3/h9,13H,5-8H2,1-4H3
InChIKeyMIXTVQRXZUSASJ-UHFFFAOYSA-N
XLogP2.27
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.27
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-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82426424
2-methoxy-N-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82426453
N-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82434472
N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 62403726
N-[[2-(tert-butylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 65138300
N-methyl-1-[4-methyl-2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]methanamine
CID 82193645
N-[[2-[(3,4-dimethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62904386
N-methyl-1-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanamine
CID 62472745
N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 103476411
2-[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]propan-2-ol
CID 82426459
N-[[4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82436808
N,4-dimethyl-N-(4-methylpentan-2-yl)-5-(propylaminomethyl)-1,3-thiazol-2-amine
CID 55117328

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 82426448) is N-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(CS(=O)(=O)C(C)C)nc1C.
What is the InChIKey of N-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is MIXTVQRXZUSASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S2/c1-5-6-13-7-11-10(4)14-12(17-11)8-18(15,16)9(2)3/h9,13H,5-8H2,1-4H3.
What are the key properties of N-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 290.45 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 82426448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).