N-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine

C10H12Br2N2O2S — CID 113393623

IUPACN-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2ncc(Br)cc2Br)C1
InChIInChI=1S/C10H12Br2N2O2S/c11-7-3-9(12)10(14-4-7)5-13-8-1-2-17(15,16)6-8/h3-4,8,13H,1-2,5-6H2
InChIKeyURTIHMIEBINJJF-UHFFFAOYSA-N
MW384.09 g/mol
LogP1.88
Rot. Bonds3

About N-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine

N-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 113393623) has the molecular formula C10H12Br2N2O2S and a molecular weight of 384.09 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID113393623
Molecular FormulaC10H12Br2N2O2S
Molecular Weight384.09 g/mol
Exact Mass381.90
IUPAC NameN-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2ncc(Br)cc2Br)C1
InChIInChI=1S/C10H12Br2N2O2S/c11-7-3-9(12)10(14-4-7)5-13-8-1-2-17(15,16)6-8/h3-4,8,13H,1-2,5-6H2
InChIKeyURTIHMIEBINJJF-UHFFFAOYSA-N
XLogP1.88
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.09
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine
CID 104796937
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43222615
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43222614
5-bromo-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridin-2-amine
CID 103579980
N-[2-(2,4-dibromophenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 62598403
N-[(6-methyl-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 62996716
5-bromo-N-(1,1-dioxothiolan-3-yl)-2-hydrazinylpyridine-3-sulfonamide
CID 61301424
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63922914
5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine
CID 115656925
N-[(3,5-dibromo-2-pyridinyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 113393642
1,1-dioxo-N-(pyrimidin-4-ylmethyl)thiolan-3-amine
CID 62760025
5-bromo-N-(1,1-dioxothiolan-3-yl)-2-(ethylamino)pyridine-3-carboxamide
CID 62186912

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine (CID 113393623) is N-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCc2ncc(Br)cc2Br)C1.
What is the InChIKey of N-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is URTIHMIEBINJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2N2O2S/c11-7-3-9(12)10(14-4-7)5-13-8-1-2-17(15,16)6-8/h3-4,8,13H,1-2,5-6H2.
What are the key properties of N-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine?
N-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 384.09 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 113393623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).