5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine

C9H11BrN2O2S — CID 115656925

IUPAC5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine
SMILESO=S1(=O)CCC(Nc2cncc(Br)c2)C1
InChIInChI=1S/C9H11BrN2O2S/c10-7-3-9(5-11-4-7)12-8-1-2-15(13,14)6-8/h3-5,8,12H,1-2,6H2
InChIKeyQCNWTUCCOVDAOF-UHFFFAOYSA-N
MW291.17 g/mol
LogP1.44
Rot. Bonds2

About 5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine

5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine (PubChem CID 115656925) has the molecular formula C9H11BrN2O2S and a molecular weight of 291.17 g/mol. Its IUPAC name is 5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine.

Molecular Properties

Compound Name5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine
PubChem CID115656925
Molecular FormulaC9H11BrN2O2S
Molecular Weight291.17 g/mol
Exact Mass289.97
IUPAC Name5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine
SMILESO=S1(=O)CCC(Nc2cncc(Br)c2)C1
InChIInChI=1S/C9H11BrN2O2S/c10-7-3-9(5-11-4-7)12-8-1-2-15(13,14)6-8/h3-5,8,12H,1-2,6H2
InChIKeyQCNWTUCCOVDAOF-UHFFFAOYSA-N
XLogP1.44
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-N-(1,1-dioxothiolan-3-yl)-3-N-methylpyridine-3,5-diamine
CID 104532676
N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine
CID 104939316
N-(3,5-dimethylphenyl)-5-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109237272
5-bromo-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridin-2-amine
CID 103579980
N-butan-2-yl-5-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109225158
N-(2-chloro-4,6-dimethylphenyl)-5-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109237296
5-bromo-N-(3,5-dimethylcyclohexyl)pyridin-3-amine
CID 104531796
N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine
CID 104796937
5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine
CID 104533086
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridin-3-amine
CID 104531579
N-(3-cyanophenyl)-5-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109237328
1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine
CID 55118632

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine?
The IUPAC name of 5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine (CID 115656925) is 5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine.
What is the SMILES notation for 5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine?
The canonical SMILES for 5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine is O=S1(=O)CCC(Nc2cncc(Br)c2)C1.
What is the InChIKey of 5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine?
The InChIKey is QCNWTUCCOVDAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2S/c10-7-3-9(5-11-4-7)12-8-1-2-15(13,14)6-8/h3-5,8,12H,1-2,6H2.
What are the key properties of 5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine?
5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine has a molecular weight of 291.17 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine is sourced from PubChem (CID 115656925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).