5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine

C10H14BrN3O2S — CID 61227510

IUPAC5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine
SMILESNc1cc(Br)cnc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H14BrN3O2S/c11-7-5-9(12)10(13-6-7)14-8-1-3-17(15,16)4-2-8/h5-6,8H,1-4,12H2,(H,13,14)
InChIKeyLVJNBFGYPYKEJI-UHFFFAOYSA-N
MW320.21 g/mol
LogP1.42
Rot. Bonds2

About 5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine

5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine (PubChem CID 61227510) has the molecular formula C10H14BrN3O2S and a molecular weight of 320.21 g/mol. Its IUPAC name is 5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine.

Molecular Properties

Compound Name5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine
PubChem CID61227510
Molecular FormulaC10H14BrN3O2S
Molecular Weight320.21 g/mol
Exact Mass319.00
IUPAC Name5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine
SMILESNc1cc(Br)cnc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H14BrN3O2S/c11-7-5-9(12)10(13-6-7)14-8-1-3-17(15,16)4-2-8/h5-6,8H,1-4,12H2,(H,13,14)
InChIKeyLVJNBFGYPYKEJI-UHFFFAOYSA-N
XLogP1.42
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine?
The IUPAC name of 5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine (CID 61227510) is 5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine.
What is the SMILES notation for 5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine?
The canonical SMILES for 5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine is Nc1cc(Br)cnc1NC1CCS(=O)(=O)CC1.
What is the InChIKey of 5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine?
The InChIKey is LVJNBFGYPYKEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2S/c11-7-5-9(12)10(13-6-7)14-8-1-3-17(15,16)4-2-8/h5-6,8H,1-4,12H2,(H,13,14).
What are the key properties of 5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine?
5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine has a molecular weight of 320.21 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine is sourced from PubChem (CID 61227510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).