N-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine

C11H17BrN2O2S2 — CID 62560431

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
SMILESO=S1(=O)CCN(CCNCc2cc(Br)cs2)CC1
InChIInChI=1S/C11H17BrN2O2S2/c12-10-7-11(17-9-10)8-13-1-2-14-3-5-18(15,16)6-4-14/h7,9,13H,1-6,8H2
InChIKeyAABZNAMYLJFYMV-UHFFFAOYSA-N
MW353.31 g/mol
LogP1.33
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine (PubChem CID 62560431) has the molecular formula C11H17BrN2O2S2 and a molecular weight of 353.31 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
PubChem CID62560431
Molecular FormulaC11H17BrN2O2S2
Molecular Weight353.31 g/mol
Exact Mass351.99
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
SMILESO=S1(=O)CCN(CCNCc2cc(Br)cs2)CC1
InChIInChI=1S/C11H17BrN2O2S2/c12-10-7-11(17-9-10)8-13-1-2-14-3-5-18(15,16)6-4-14/h7,9,13H,1-6,8H2
InChIKeyAABZNAMYLJFYMV-UHFFFAOYSA-N
XLogP1.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-2-(4,4-diethylpiperidin-1-yl)ethanamine
CID 63503634
N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine
CID 62573736
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62560429
N-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine
CID 55217013
1-[4-[(4-bromothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide
CID 38065003
1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81469272
N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine
CID 83222044
N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine
CID 115239419
N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethylpiperidin-1-yl)ethanamine
CID 62575589
3-bromo-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]aniline
CID 62559315
3-[(4-bromothiophen-2-yl)methylamino]-N,N-dimethylpropanamide
CID 60926272
3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62562447

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine (CID 62560431) is N-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine is O=S1(=O)CCN(CCNCc2cc(Br)cs2)CC1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine?
The InChIKey is AABZNAMYLJFYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S2/c12-10-7-11(17-9-10)8-13-1-2-14-3-5-18(15,16)6-4-14/h7,9,13H,1-6,8H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine has a molecular weight of 353.31 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine is sourced from PubChem (CID 62560431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).