1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine

C12H18BrNS3 — CID 113299693

IUPAC1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
SMILESCCC1SCCSC1C(NC)c1cscc1Br
InChIInChI=1S/C12H18BrNS3/c1-3-10-12(17-5-4-16-10)11(14-2)8-6-15-7-9(8)13/h6-7,10-12,14H,3-5H2,1-2H3
InChIKeyDQONWBIKEOLVJV-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.40
Rot. Bonds4

About 1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine

1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine (PubChem CID 113299693) has the molecular formula C12H18BrNS3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
PubChem CID113299693
Molecular FormulaC12H18BrNS3
Molecular Weight352.39 g/mol
Exact Mass350.98
IUPAC Name1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
SMILESCCC1SCCSC1C(NC)c1cscc1Br
InChIInChI=1S/C12H18BrNS3/c1-3-10-12(17-5-4-16-10)11(14-2)8-6-15-7-9(8)13/h6-7,10-12,14H,3-5H2,1-2H3
InChIKeyDQONWBIKEOLVJV-UHFFFAOYSA-N
XLogP4.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 106645999
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 106762881
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine
CID 115387823
1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 114659583
1-(3-ethyl-1,4-dithian-2-yl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 113299723
1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 103395776
1-(4-bromothiophen-3-yl)-N-methyl-1-(1,4-oxathian-2-yl)methanamine
CID 79963935
1-(4-bromothiophen-3-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 105010764
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 113299695
[(4-bromo-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105259962
1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 115387707
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2-propylpyrazol-3-yl)methanamine
CID 115387757

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine (CID 113299693) is 1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine is CCC1SCCSC1C(NC)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine?
The InChIKey is DQONWBIKEOLVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS3/c1-3-10-12(17-5-4-16-10)11(14-2)8-6-15-7-9(8)13/h6-7,10-12,14H,3-5H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine?
1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine has a molecular weight of 352.39 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine is sourced from PubChem (CID 113299693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).