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

C13H16N4O2S — CID 114720389

IUPAC3-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]pyridin-2-amine
SMILESNc1ncccc1-c1cncn1C1CCCS(=O)(=O)C1
InChIInChI=1S/C13H16N4O2S/c14-13-11(4-1-5-16-13)12-7-15-9-17(12)10-3-2-6-20(18,19)8-10/h1,4-5,7,9-10H,2-3,6,8H2,(H2,14,16)
InChIKeyBRJIDVIKICYEDX-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.28
Rot. Bonds2

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

3-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]pyridin-2-amine (PubChem CID 114720389) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]pyridin-2-amine
PubChem CID114720389
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name3-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]pyridin-2-amine
SMILESNc1ncccc1-c1cncn1C1CCCS(=O)(=O)C1
InChIInChI=1S/C13H16N4O2S/c14-13-11(4-1-5-16-13)12-7-15-9-17(12)10-3-2-6-20(18,19)8-10/h1,4-5,7,9-10H,2-3,6,8H2,(H2,14,16)
InChIKeyBRJIDVIKICYEDX-UHFFFAOYSA-N
XLogP1.28
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]pyridin-2-amine (CID 114720389) is 3-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]pyridin-2-amine is Nc1ncccc1-c1cncn1C1CCCS(=O)(=O)C1.
What is the InChIKey of 3-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]pyridin-2-amine?
The InChIKey is BRJIDVIKICYEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c14-13-11(4-1-5-16-13)12-7-15-9-17(12)10-3-2-6-20(18,19)8-10/h1,4-5,7,9-10H,2-3,6,8H2,(H2,14,16).
What are the key properties of 3-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]pyridin-2-amine?
3-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]pyridin-2-amine has a molecular weight of 292.36 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 114720389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).