2-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine

C10H17N3O2S — CID 114720388

IUPAC2-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine
SMILESNCCc1cncn1C1CCCS(=O)(=O)C1
InChIInChI=1S/C10H17N3O2S/c11-4-3-9-6-12-8-13(9)10-2-1-5-16(14,15)7-10/h6,8,10H,1-5,7,11H2
InChIKeyQJZRLZBMKOKCLD-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.13
Rot. Bonds3

About 2-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine

2-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine (PubChem CID 114720388) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine
PubChem CID114720388
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name2-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine
SMILESNCCc1cncn1C1CCCS(=O)(=O)C1
InChIInChI=1S/C10H17N3O2S/c11-4-3-9-6-12-8-13(9)10-2-1-5-16(14,15)7-10/h6,8,10H,1-5,7,11H2
InChIKeyQJZRLZBMKOKCLD-UHFFFAOYSA-N
XLogP0.13
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine?
The IUPAC name of 2-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine (CID 114720388) is 2-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine is NCCc1cncn1C1CCCS(=O)(=O)C1.
What is the InChIKey of 2-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine?
The InChIKey is QJZRLZBMKOKCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c11-4-3-9-6-12-8-13(9)10-2-1-5-16(14,15)7-10/h6,8,10H,1-5,7,11H2.
What are the key properties of 2-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine?
2-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine has a molecular weight of 243.33 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine is sourced from PubChem (CID 114720388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).