N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine

C12H17Br2NO2S2 — CID 64903911

IUPACN-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)sc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17Br2NO2S2/c1-2-4-15-11(8-3-5-19(16,17)7-8)9-6-10(13)18-12(9)14/h6,8,11,15H,2-5,7H2,1H3
InChIKeyCTYVHRVZQZBJKN-UHFFFAOYSA-N
MW431.22 g/mol
LogP3.75
Rot. Bonds5

About N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine

N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine (PubChem CID 64903911) has the molecular formula C12H17Br2NO2S2 and a molecular weight of 431.22 g/mol. Its IUPAC name is N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
PubChem CID64903911
Molecular FormulaC12H17Br2NO2S2
Molecular Weight431.22 g/mol
Exact Mass428.91
IUPAC NameN-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)sc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17Br2NO2S2/c1-2-4-15-11(8-3-5-19(16,17)7-8)9-6-10(13)18-12(9)14/h6,8,11,15H,2-5,7H2,1H3
InChIKeyCTYVHRVZQZBJKN-UHFFFAOYSA-N
XLogP3.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.22
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102833570
N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115484164
N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine
CID 62390710
N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine
CID 113289806
N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 64904123
N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 64905985
N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 114745996
N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 66161077
N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115337023
1-(2,5-dibromothiophen-3-yl)-2-methyl-N-propylpropan-1-amine
CID 43497851
N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
CID 64905159
N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 107513726

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine (CID 64903911) is N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)sc1Br)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
The InChIKey is CTYVHRVZQZBJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO2S2/c1-2-4-15-11(8-3-5-19(16,17)7-8)9-6-10(13)18-12(9)14/h6,8,11,15H,2-5,7H2,1H3.
What are the key properties of N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine?
N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine has a molecular weight of 431.22 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 64903911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).