3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine

C12H18N2O2S2 — CID 79850307

IUPAC3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESCN(CCS(C)(=O)=O)Cc1cc(C#CCN)cs1
InChIInChI=1S/C12H18N2O2S2/c1-14(6-7-18(2,15)16)9-12-8-11(10-17-12)4-3-5-13/h8,10H,5-7,9,13H2,1-2H3
InChIKeySVJXHNCHWMNKFL-UHFFFAOYSA-N
MW286.42 g/mol
LogP0.53
Rot. Bonds5

About 3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine

3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine (PubChem CID 79850307) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine
PubChem CID79850307
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESCN(CCS(C)(=O)=O)Cc1cc(C#CCN)cs1
InChIInChI=1S/C12H18N2O2S2/c1-14(6-7-18(2,15)16)9-12-8-11(10-17-12)4-3-5-13/h8,10H,5-7,9,13H2,1-2H3
InChIKeySVJXHNCHWMNKFL-UHFFFAOYSA-N
XLogP0.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene
CID 114959540
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide
CID 63246402
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide
CID 82842277
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide
CID 103415589
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-methylsulfanylacetamide
CID 54984752
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide
CID 54984704
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide
CID 54984326
4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile
CID 62981036
4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 112663914
4-[5-[[2-ethoxyethyl(methyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 81062349
4-(3-hydroxyprop-1-ynyl)-2-[[methyl(methylsulfamoyl)amino]methyl]thiophene
CID 114811900
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,5-dimethyloxolane-2-carboxamide
CID 81330593

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine (CID 79850307) is 3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine is CN(CCS(C)(=O)=O)Cc1cc(C#CCN)cs1.
What is the InChIKey of 3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine?
The InChIKey is SVJXHNCHWMNKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-14(6-7-18(2,15)16)9-12-8-11(10-17-12)4-3-5-13/h8,10H,5-7,9,13H2,1-2H3.
What are the key properties of 3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine?
3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine has a molecular weight of 286.42 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine is sourced from PubChem (CID 79850307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).