N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine

C10H10BrClN2S2 — CID 102835791

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
SMILESClc1sc(CNCCc2cscn2)cc1Br
InChIInChI=1S/C10H10BrClN2S2/c11-9-3-8(16-10(9)12)4-13-2-1-7-5-15-6-14-7/h3,5-6,13H,1-2,4H2
InChIKeyFQNTUNBXHUGLJC-UHFFFAOYSA-N
MW337.70 g/mol
LogP3.95
Rot. Bonds5

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine (PubChem CID 102835791) has the molecular formula C10H10BrClN2S2 and a molecular weight of 337.70 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
PubChem CID102835791
Molecular FormulaC10H10BrClN2S2
Molecular Weight337.70 g/mol
Exact Mass335.92
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
SMILESClc1sc(CNCCc2cscn2)cc1Br
InChIInChI=1S/C10H10BrClN2S2/c11-9-3-8(16-10(9)12)4-13-2-1-7-5-15-6-14-7/h3,5-6,13H,1-2,4H2
InChIKeyFQNTUNBXHUGLJC-UHFFFAOYSA-N
XLogP3.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.70
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-5-chlorothiophen-2-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 102835784
N-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 81498822
N-[(5-chlorofuran-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 63831322
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 66473626
2-(1,3-thiazol-4-yl)-N-(thiophen-2-ylmethyl)ethanamine
CID 63829370
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 102835984
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 102836982
N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 115683711
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 81145010
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
CID 102831662
5-bromo-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline
CID 79713294
2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol
CID 63829529

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine (CID 102835791) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine is Clc1sc(CNCCc2cscn2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The InChIKey is FQNTUNBXHUGLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN2S2/c11-9-3-8(16-10(9)12)4-13-2-1-7-5-15-6-14-7/h3,5-6,13H,1-2,4H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine has a molecular weight of 337.70 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 102835791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).