N-[(4-bromophenyl)methyl]-1,2-dithiophen-2-ylethanamine

C17H16BrNS2 — CID 60781438

IUPACN-[(4-bromophenyl)methyl]-1,2-dithiophen-2-ylethanamine
SMILESBrc1ccc(CNC(Cc2cccs2)c2cccs2)cc1
InChIInChI=1S/C17H16BrNS2/c18-14-7-5-13(6-8-14)12-19-16(17-4-2-10-21-17)11-15-3-1-9-20-15/h1-10,16,19H,11-12H2
InChIKeyUWPSMJGMMXRGSA-UHFFFAOYSA-N
MW378.36 g/mol
LogP5.65
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-1,2-dithiophen-2-ylethanamine

N-[(4-bromophenyl)methyl]-1,2-dithiophen-2-ylethanamine (PubChem CID 60781438) has the molecular formula C17H16BrNS2 and a molecular weight of 378.36 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-1,2-dithiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-1,2-dithiophen-2-ylethanamine
PubChem CID60781438
Molecular FormulaC17H16BrNS2
Molecular Weight378.36 g/mol
Exact Mass376.99
IUPAC NameN-[(4-bromophenyl)methyl]-1,2-dithiophen-2-ylethanamine
SMILESBrc1ccc(CNC(Cc2cccs2)c2cccs2)cc1
InChIInChI=1S/C17H16BrNS2/c18-14-7-5-13(6-8-14)12-19-16(17-4-2-10-21-17)11-15-3-1-9-20-15/h1-10,16,19H,11-12H2
InChIKeyUWPSMJGMMXRGSA-UHFFFAOYSA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.36
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4-bromophenyl)methyl]-1,2-dithiophen-2-ylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(pyridin-3-ylmethyl)-1,2-dithiophen-2-ylethanamine
CID 43769483
N-ethyl-1,2-dithiophen-2-ylethanamine
CID 43755169
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2-dithiophen-2-ylethanamine
CID 61044447
2-bromo-N-(1,2-dithiophen-2-ylethyl)aniline
CID 43762685
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2-dithiophen-2-ylethanamine
CID 103787056
N-(1,2-dithiophen-2-ylethyl)-1-thiophen-2-ylpropan-2-amine
CID 43783115
N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 43201345
2-[2-(1,2-dithiophen-2-ylethylamino)ethoxy]ethanol
CID 43771514
1-(1,2-dithiophen-2-ylethylamino)pentan-2-ol
CID 115719311
1-cyclopropyl-2-(1,2-dithiophen-2-ylethylamino)ethanol
CID 63294884
1-[(1,2-dithiophen-2-ylethylamino)methyl]cyclopentan-1-ol
CID 65105159
N-(1,2-dithiophen-2-ylethyl)-2-ethoxypropan-1-amine
CID 115724259

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-1,2-dithiophen-2-ylethanamine?
The IUPAC name of N-[(4-bromophenyl)methyl]-1,2-dithiophen-2-ylethanamine (CID 60781438) is N-[(4-bromophenyl)methyl]-1,2-dithiophen-2-ylethanamine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-1,2-dithiophen-2-ylethanamine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-1,2-dithiophen-2-ylethanamine is Brc1ccc(CNC(Cc2cccs2)c2cccs2)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-1,2-dithiophen-2-ylethanamine?
The InChIKey is UWPSMJGMMXRGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNS2/c18-14-7-5-13(6-8-14)12-19-16(17-4-2-10-21-17)11-15-3-1-9-20-15/h1-10,16,19H,11-12H2.
What are the key properties of N-[(4-bromophenyl)methyl]-1,2-dithiophen-2-ylethanamine?
N-[(4-bromophenyl)methyl]-1,2-dithiophen-2-ylethanamine has a molecular weight of 378.36 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-1,2-dithiophen-2-ylethanamine is sourced from PubChem (CID 60781438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).