3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine

C11H15BrN2O2S — CID 106875559

IUPAC3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine
SMILESCc1ccnc(NCC2CCS(=O)(=O)C2)c1Br
InChIInChI=1S/C11H15BrN2O2S/c1-8-2-4-13-11(10(8)12)14-6-9-3-5-17(15,16)7-9/h2,4,9H,3,5-7H2,1H3,(H,13,14)
InChIKeyQBALODKQYSARDG-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.00
Rot. Bonds3

About 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine

3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine (PubChem CID 106875559) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine
PubChem CID106875559
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine
SMILESCc1ccnc(NCC2CCS(=O)(=O)C2)c1Br
InChIInChI=1S/C11H15BrN2O2S/c1-8-2-4-13-11(10(8)12)14-6-9-3-5-17(15,16)7-9/h2,4,9H,3,5-7H2,1H3,(H,13,14)
InChIKeyQBALODKQYSARDG-UHFFFAOYSA-N
XLogP2.00
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507830
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80822566
4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine
CID 80822562
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80822810
3-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrazin-2-one
CID 115650209
5-[[(3-bromo-4-methyl-2-pyridinyl)amino]methyl]pyrrolidin-2-one
CID 106875761
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine
CID 45214315
2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine
CID 95138074
N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
CID 114272163
N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-dimethylpyrazin-2-amine
CID 114475447
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine
CID 80822882
N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine
CID 80907896

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine?
The IUPAC name of 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine (CID 106875559) is 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine.
What is the SMILES notation for 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine?
The canonical SMILES for 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine is Cc1ccnc(NCC2CCS(=O)(=O)C2)c1Br.
What is the InChIKey of 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine?
The InChIKey is QBALODKQYSARDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-8-2-4-13-11(10(8)12)14-6-9-3-5-17(15,16)7-9/h2,4,9H,3,5-7H2,1H3,(H,13,14).
What are the key properties of 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine?
3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine has a molecular weight of 319.22 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine is sourced from PubChem (CID 106875559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).