1-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine

C10H17N3O2S — CID 114706024

IUPAC1-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine
SMILESCC(N)c1cncn1C1CCCS(=O)(=O)C1
InChIInChI=1S/C10H17N3O2S/c1-8(11)10-5-12-7-13(10)9-3-2-4-16(14,15)6-9/h5,7-9H,2-4,6,11H2,1H3
InChIKeyCPHBHLIUAKLTFJ-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.65
Rot. Bonds2

About 1-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine

1-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine (PubChem CID 114706024) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine
PubChem CID114706024
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name1-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine
SMILESCC(N)c1cncn1C1CCCS(=O)(=O)C1
InChIInChI=1S/C10H17N3O2S/c1-8(11)10-5-12-7-13(10)9-3-2-4-16(14,15)6-9/h5,7-9H,2-4,6,11H2,1H3
InChIKeyCPHBHLIUAKLTFJ-UHFFFAOYSA-N
XLogP0.65
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine?
The IUPAC name of 1-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine (CID 114706024) is 1-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine.
What is the SMILES notation for 1-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine?
The canonical SMILES for 1-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine is CC(N)c1cncn1C1CCCS(=O)(=O)C1.
What is the InChIKey of 1-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine?
The InChIKey is CPHBHLIUAKLTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-8(11)10-5-12-7-13(10)9-3-2-4-16(14,15)6-9/h5,7-9H,2-4,6,11H2,1H3.
What are the key properties of 1-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine?
1-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine has a molecular weight of 243.33 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine is sourced from PubChem (CID 114706024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).