N-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine

C10H13Br2NO2S2 — CID 102836632

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
SMILESO=S1(=O)CCCC1CNCc1cc(Br)c(Br)s1
InChIInChI=1S/C10H13Br2NO2S2/c11-9-4-7(16-10(9)12)5-13-6-8-2-1-3-17(8,14)15/h4,8,13H,1-3,5-6H2
InChIKeyVENNHQZMRAFXTR-UHFFFAOYSA-N
MW403.16 g/mol
LogP2.94
Rot. Bonds4

About N-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine

N-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine (PubChem CID 102836632) has the molecular formula C10H13Br2NO2S2 and a molecular weight of 403.16 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
PubChem CID102836632
Molecular FormulaC10H13Br2NO2S2
Molecular Weight403.16 g/mol
Exact Mass400.88
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
SMILESO=S1(=O)CCCC1CNCc1cc(Br)c(Br)s1
InChIInChI=1S/C10H13Br2NO2S2/c11-9-4-7(16-10(9)12)5-13-6-8-2-1-3-17(8,14)15/h4,8,13H,1-3,5-6H2
InChIKeyVENNHQZMRAFXTR-UHFFFAOYSA-N
XLogP2.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.16
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81041699
N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038401
5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile
CID 81038446
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(oxan-4-yl)methanamine
CID 102835764
1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 81038578
N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81039565
N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81040640
5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 81042695
1-(1,1-dioxothiolan-2-yl)-N-[(3-methylimidazol-4-yl)methyl]methanamine
CID 81039345
2-cyclopropyl-N-[(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 102836218
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038606
4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol
CID 81039047

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine (CID 102836632) is N-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine is O=S1(=O)CCCC1CNCc1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The InChIKey is VENNHQZMRAFXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NO2S2/c11-9-4-7(16-10(9)12)5-13-6-8-2-1-3-17(8,14)15/h4,8,13H,1-3,5-6H2.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine has a molecular weight of 403.16 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine is sourced from PubChem (CID 102836632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).