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

C12H22N2O2S2 — CID 82434472

IUPACN-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CS(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C12H22N2O2S2/c1-5-6-13-7-10-12(9(2)3)14-11(17-10)8-18(4,15)16/h9,13H,5-8H2,1-4H3
InChIKeyPDKIWSMPJBSANJ-UHFFFAOYSA-N
MW290.45 g/mol
LogP2.31
Rot. Bonds7

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

N-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 82434472) has the molecular formula C12H22N2O2S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is N-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID82434472
Molecular FormulaC12H22N2O2S2
Molecular Weight290.45 g/mol
Exact Mass290.11
IUPAC NameN-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CS(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C12H22N2O2S2/c1-5-6-13-7-10-12(9(2)3)14-11(17-10)8-18(4,15)16/h9,13H,5-8H2,1-4H3
InChIKeyPDKIWSMPJBSANJ-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanol
CID 82434467
N-[[4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82436808
N-[[2-(ethoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114365231
4-propan-2-yl-5-(propylaminomethyl)-1,3-thiazol-2-amine
CID 114365185
N-[[4-methyl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82426448
N-[[2-(tert-butylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114365285
N-[(2-benzyl-4-propan-2-yl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 82433773
N-[[2-(ethylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82426424
N-[[2-(methylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 113497294
N-[[2-(2-methoxybutan-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114365238
N-[[2-(1-ethoxypropyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114365184
2-methyl-N-[(4-propan-2-yl-2-propyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 82433844

Frequently Asked Questions

What is the IUPAC name of N-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 82434472) is N-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(CS(C)(=O)=O)nc1C(C)C.
What is the InChIKey of N-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is PDKIWSMPJBSANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S2/c1-5-6-13-7-10-12(9(2)3)14-11(17-10)8-18(4,15)16/h9,13H,5-8H2,1-4H3.
What are the key properties of N-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 290.45 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 82434472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).