N-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine

C14H25N3O2S — CID 115858962

IUPACN-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine
SMILESCCCn1ccnc1C(NCC)C1CCCCS1(=O)=O
InChIInChI=1S/C14H25N3O2S/c1-3-9-17-10-8-16-14(17)13(15-4-2)12-7-5-6-11-20(12,18)19/h8,10,12-13,15H,3-7,9,11H2,1-2H3
InChIKeyJHVHZUHIMUEGCL-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.91
Rot. Bonds6

About N-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine

N-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine (PubChem CID 115858962) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine
PubChem CID115858962
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC NameN-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine
SMILESCCCn1ccnc1C(NCC)C1CCCCS1(=O)=O
InChIInChI=1S/C14H25N3O2S/c1-3-9-17-10-8-16-14(17)13(15-4-2)12-7-5-6-11-20(12,18)19/h8,10,12-13,15H,3-7,9,11H2,1-2H3
InChIKeyJHVHZUHIMUEGCL-UHFFFAOYSA-N
XLogP1.91
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine
CID 105012402
1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine
CID 115860039
1-cyclooctyl-N-methyl-1-(1-propylimidazol-2-yl)methanamine
CID 80603549
N-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine
CID 105032023
N-[1,4-dithian-2-yl-(1-propylimidazol-2-yl)methyl]ethanamine
CID 79965935
N-[cyclooctyl-(1-methylimidazol-2-yl)methyl]ethanamine
CID 80603968
N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518569
N-[oxan-2-yl-(1-propylimidazol-2-yl)methyl]propan-1-amine
CID 115859031
N-[(1-methylimidazol-2-yl)-[2-(trifluoromethyl)cyclohexyl]methyl]ethanamine
CID 105149558
N-[1,4-oxathian-2-yl-(1-propylimidazol-2-yl)methyl]ethanamine
CID 79962860
N-ethyl-2-methyl-1-(1-propylimidazol-2-yl)propan-1-amine
CID 63967916
2-cyclopentyl-1-(1-propylimidazol-2-yl)ethanamine
CID 115858989

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine?
The IUPAC name of N-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine (CID 115858962) is N-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine is CCCn1ccnc1C(NCC)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine?
The InChIKey is JHVHZUHIMUEGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-3-9-17-10-8-16-14(17)13(15-4-2)12-7-5-6-11-20(12,18)19/h8,10,12-13,15H,3-7,9,11H2,1-2H3.
What are the key properties of N-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine?
N-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine has a molecular weight of 299.44 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 115858962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).