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

C12H15Br2NO3S — CID 43222614

IUPACN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1c(Br)cc(Br)cc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15Br2NO3S/c1-18-12-8(4-9(13)5-11(12)14)6-15-10-2-3-19(16,17)7-10/h4-5,10,15H,2-3,6-7H2,1H3
InChIKeyIXUMKRFMFKOEHZ-UHFFFAOYSA-N
MW413.13 g/mol
LogP2.50
Rot. Bonds4

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

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 43222614) has the molecular formula C12H15Br2NO3S and a molecular weight of 413.13 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID43222614
Molecular FormulaC12H15Br2NO3S
Molecular Weight413.13 g/mol
Exact Mass410.91
IUPAC NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1c(Br)cc(Br)cc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15Br2NO3S/c1-18-12-8(4-9(13)5-11(12)14)6-15-10-2-3-19(16,17)7-10/h4-5,10,15H,2-3,6-7H2,1H3
InChIKeyIXUMKRFMFKOEHZ-UHFFFAOYSA-N
XLogP2.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.13
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63922914
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43222615
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-methoxyphenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43780109
N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43177543
N-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 113393623
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79861903
N-[(5-bromo-2,3-dimethoxyphenyl)methyl]cyclopentanamine
CID 29227748
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
(1S)-1-cyclopentyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
CID 81386867
2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol
CID 43190971

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (CID 43222614) is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is COc1c(Br)cc(Br)cc1CNC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is IXUMKRFMFKOEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO3S/c1-18-12-8(4-9(13)5-11(12)14)6-15-10-2-3-19(16,17)7-10/h4-5,10,15H,2-3,6-7H2,1H3.
What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 413.13 g/mol, XLogP of 2.50, 4 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-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43222614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).