6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine

C10H13BrN2O2S — CID 63963890

IUPAC6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine
SMILESO=S1(=O)CCCC(Nc2cccc(Br)n2)C1
InChIInChI=1S/C10H13BrN2O2S/c11-9-4-1-5-10(13-9)12-8-3-2-6-16(14,15)7-8/h1,4-5,8H,2-3,6-7H2,(H,12,13)
InChIKeyUYDKEAVQMXNQHY-UHFFFAOYSA-N
MW305.20 g/mol
LogP1.83
Rot. Bonds2

About 6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine

6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine (PubChem CID 63963890) has the molecular formula C10H13BrN2O2S and a molecular weight of 305.20 g/mol. Its IUPAC name is 6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine
PubChem CID63963890
Molecular FormulaC10H13BrN2O2S
Molecular Weight305.20 g/mol
Exact Mass303.99
IUPAC Name6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine
SMILESO=S1(=O)CCCC(Nc2cccc(Br)n2)C1
InChIInChI=1S/C10H13BrN2O2S/c11-9-4-1-5-10(13-9)12-8-3-2-6-16(14,15)7-8/h1,4-5,8H,2-3,6-7H2,(H,12,13)
InChIKeyUYDKEAVQMXNQHY-UHFFFAOYSA-N
XLogP1.83
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80839228
3-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine
CID 63922588
4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136956662
N-(1,1-dioxothiolan-3-yl)-6-piperidin-4-ylpyridin-2-amine
CID 110271425
2-tert-butyl-6-chloro-N-(1,1-dioxothian-3-yl)pyrimidin-4-amine
CID 80951726
2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine
CID 63923297
6-[(1,1-dioxothian-3-yl)amino]-3-nitropyridine-2-carbonitrile
CID 103471684
2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid
CID 63922375
N-(2-chlorophenyl)-1,1-dioxothian-3-amine
CID 63910258
N-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine
CID 63923752
N-(2-tert-butylphenyl)-1,1-dioxothian-3-amine
CID 63911828
N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112884026

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine?
The IUPAC name of 6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine (CID 63963890) is 6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine.
What is the SMILES notation for 6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine?
The canonical SMILES for 6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine is O=S1(=O)CCCC(Nc2cccc(Br)n2)C1.
What is the InChIKey of 6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine?
The InChIKey is UYDKEAVQMXNQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S/c11-9-4-1-5-10(13-9)12-8-3-2-6-16(14,15)7-8/h1,4-5,8H,2-3,6-7H2,(H,12,13).
What are the key properties of 6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine?
6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine has a molecular weight of 305.20 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine is sourced from PubChem (CID 63963890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).