1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine

C15H27N3O2S — CID 105012402

IUPAC1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine
SMILESCCCn1ccnc1CC(NCC)C1CCCCS1(=O)=O
InChIInChI=1S/C15H27N3O2S/c1-3-9-18-10-8-17-15(18)12-13(16-4-2)14-7-5-6-11-21(14,19)20/h8,10,13-14,16H,3-7,9,11-12H2,1-2H3
InChIKeyUNPLDCUMRWWGDI-UHFFFAOYSA-N
MW313.47 g/mol
LogP1.78
Rot. Bonds7

About 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine

1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine (PubChem CID 105012402) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine
PubChem CID105012402
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine
SMILESCCCn1ccnc1CC(NCC)C1CCCCS1(=O)=O
InChIInChI=1S/C15H27N3O2S/c1-3-9-18-10-8-17-15(18)12-13(16-4-2)14-7-5-6-11-21(14,19)20/h8,10,13-14,16H,3-7,9,11-12H2,1-2H3
InChIKeyUNPLDCUMRWWGDI-UHFFFAOYSA-N
XLogP1.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine
CID 115858962
1-cyclohexyl-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine
CID 79751471
1-(1,1-dioxothian-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002052
1-cyclobutyl-N-methyl-2-(1-propylimidazol-2-yl)ethanamine
CID 79760970
1-cyclohexyl-N-ethyl-3-(1-propylimidazol-2-yl)propan-2-amine
CID 105012316
4-cyclohexyl-N-ethyl-1-(1-propylimidazol-2-yl)butan-2-amine
CID 105012509
N-methyl-1-(oxolan-2-yl)-2-(1-propylimidazol-2-yl)ethanamine
CID 79761761
N-ethyl-1-(3-methyloxolan-2-yl)-2-(1-propylimidazol-2-yl)ethanamine
CID 105012409
N-methyl-1-(3-methylcyclopentyl)-2-(1-propylimidazol-2-yl)ethanamine
CID 79762352
1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine
CID 115832238
1-[1-(ethylamino)-2-(1-propylimidazol-2-yl)ethyl]-N,N-dimethylcyclopentan-1-amine
CID 79751938
4-cyclopentyl-N-propyl-1-(1-propylimidazol-2-yl)butan-2-amine
CID 105012343

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine (CID 105012402) is 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine is CCCn1ccnc1CC(NCC)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine?
The InChIKey is UNPLDCUMRWWGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-3-9-18-10-8-17-15(18)12-13(16-4-2)14-7-5-6-11-21(14,19)20/h8,10,13-14,16H,3-7,9,11-12H2,1-2H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine?
1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine has a molecular weight of 313.47 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine is sourced from PubChem (CID 105012402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).