1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine

C15H17Br2NS2 — CID 80533140

IUPAC1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
SMILESCNC(c1cc(Br)c(Br)s1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C15H17Br2NS2/c1-18-14(13-8-10(16)15(17)20-13)12-7-9-5-3-2-4-6-11(9)19-12/h7-8,14,18H,2-6H2,1H3
InChIKeyBSNFQKKIJRNZDT-UHFFFAOYSA-N
MW435.25 g/mol
LogP5.91
Rot. Bonds3

About 1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine

1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine (PubChem CID 80533140) has the molecular formula C15H17Br2NS2 and a molecular weight of 435.25 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
PubChem CID80533140
Molecular FormulaC15H17Br2NS2
Molecular Weight435.25 g/mol
Exact Mass432.92
IUPAC Name1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
SMILESCNC(c1cc(Br)c(Br)s1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C15H17Br2NS2/c1-18-14(13-8-10(16)15(17)20-13)12-7-9-5-3-2-4-6-11(9)19-12/h7-8,14,18H,2-6H2,1H3
InChIKeyBSNFQKKIJRNZDT-UHFFFAOYSA-N
XLogP5.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.25
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine with MolForge

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Related Compounds

1-(4-bromo-5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 102828194
1-(3-bromo-5-methylthiophen-2-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 65279137
1-(2,5-dibromothiophen-3-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 43486870
1-(cyclopenten-1-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 62078344
1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 105011890
1-(cyclohepten-1-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 62078546
1-(5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 43485370
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4,6-trifluorophenyl)methanamine
CID 43483141
1-(furan-3-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 115855651
1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115852483
1-(5-bromo-2-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 105011696
1-(5-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115851983

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine (CID 80533140) is 1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine is CNC(c1cc(Br)c(Br)s1)c1cc2c(s1)CCCCC2.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine?
The InChIKey is BSNFQKKIJRNZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NS2/c1-18-14(13-8-10(16)15(17)20-13)12-7-9-5-3-2-4-6-11(9)19-12/h7-8,14,18H,2-6H2,1H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine?
1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine has a molecular weight of 435.25 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine is sourced from PubChem (CID 80533140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).