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

C13H17Br2NO3S — CID 43222615

IUPACN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCCOc1c(Br)cc(Br)cc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17Br2NO3S/c1-2-19-13-9(5-10(14)6-12(13)15)7-16-11-3-4-20(17,18)8-11/h5-6,11,16H,2-4,7-8H2,1H3
InChIKeyDGRGAAKIOMMMMA-UHFFFAOYSA-N
MW427.16 g/mol
LogP2.89
Rot. Bonds5

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

N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 43222615) has the molecular formula C13H17Br2NO3S and a molecular weight of 427.16 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID43222615
Molecular FormulaC13H17Br2NO3S
Molecular Weight427.16 g/mol
Exact Mass424.93
IUPAC NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCCOc1c(Br)cc(Br)cc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17Br2NO3S/c1-2-19-13-9(5-10(14)6-12(13)15)7-16-11-3-4-20(17,18)8-11/h5-6,11,16H,2-4,7-8H2,1H3
InChIKeyDGRGAAKIOMMMMA-UHFFFAOYSA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.16
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43222614
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63922914
4-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62320717
5-[(3,5-dibromo-2-ethoxyphenyl)methylamino]piperidin-2-one
CID 63378552
N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclopropanamine
CID 29225012
N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine
CID 29225030
N-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 113393623
1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
N-[(3,5-dibromo-2-methoxyphenyl)methyl]cyclopropanamine
CID 4719896
N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924079
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80602679
4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106127186

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (CID 43222615) is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is CCOc1c(Br)cc(Br)cc1CNC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is DGRGAAKIOMMMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO3S/c1-2-19-13-9(5-10(14)6-12(13)15)7-16-11-3-4-20(17,18)8-11/h5-6,11,16H,2-4,7-8H2,1H3.
What are the key properties of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 427.16 g/mol, XLogP of 2.89, 5 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-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43222615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).