N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine

C11H15BrN2O2S — CID 104796937

IUPACN-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2cncc(Br)c2)C1
InChIInChI=1S/C11H15BrN2O2S/c12-10-4-9(5-13-7-10)6-14-11-2-1-3-17(15,16)8-11/h4-5,7,11,14H,1-3,6,8H2
InChIKeyHPZQIYDOHBZULA-UHFFFAOYSA-N
MW319.22 g/mol
LogP1.51
Rot. Bonds3

About N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine

N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine (PubChem CID 104796937) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine
PubChem CID104796937
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC NameN-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2cncc(Br)c2)C1
InChIInChI=1S/C11H15BrN2O2S/c12-10-4-9(5-13-7-10)6-14-11-2-1-3-17(15,16)8-11/h4-5,7,11,14H,1-3,6,8H2
InChIKeyHPZQIYDOHBZULA-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115767964
1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine
CID 63924406
N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine
CID 83230750
N-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 113393623
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine
CID 63922530
5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine
CID 115656925
4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile
CID 63924600
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63922914
N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924079
2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63922713

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine (CID 104796937) is N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCc2cncc(Br)c2)C1.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is HPZQIYDOHBZULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c12-10-4-9(5-13-7-10)6-14-11-2-1-3-17(15,16)8-11/h4-5,7,11,14H,1-3,6,8H2.
What are the key properties of N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine?
N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 319.22 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 104796937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).