N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine

C12H11Cl3N2S — CID 104585412

IUPACN-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCC(NCc1cncs1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H11Cl3N2S/c1-7(17-5-8-4-16-6-18-8)9-2-3-10(13)12(15)11(9)14/h2-4,6-7,17H,5H2,1H3
InChIKeyQEYHRWUFWRXAOO-UHFFFAOYSA-N
MW321.66 g/mol
LogP4.95
Rot. Bonds4

About N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine

N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine (PubChem CID 104585412) has the molecular formula C12H11Cl3N2S and a molecular weight of 321.66 g/mol. Its IUPAC name is N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
PubChem CID104585412
Molecular FormulaC12H11Cl3N2S
Molecular Weight321.66 g/mol
Exact Mass319.97
IUPAC NameN-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCC(NCc1cncs1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H11Cl3N2S/c1-7(17-5-8-4-16-6-18-8)9-2-3-10(13)12(15)11(9)14/h2-4,6-7,17H,5H2,1H3
InChIKeyQEYHRWUFWRXAOO-UHFFFAOYSA-N
XLogP4.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.66
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 55170716
(1R)-1-(2-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 81373323
N-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 63829145
(1R)-1-phenyl-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 81351888
1-pyridin-4-yl-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 62758658
(1R)-1-(3-chlorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 81366485
N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 106899409
1-(4-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 62760386
N-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 63247881
1-(5-methylfuran-2-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 62760002
1-(furan-2-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 62758862
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 63452712

Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
The IUPAC name of N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine (CID 104585412) is N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine.
What is the SMILES notation for N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
The canonical SMILES for N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine is CC(NCc1cncs1)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
The InChIKey is QEYHRWUFWRXAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3N2S/c1-7(17-5-8-4-16-6-18-8)9-2-3-10(13)12(15)11(9)14/h2-4,6-7,17H,5H2,1H3.
What are the key properties of N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine has a molecular weight of 321.66 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine is sourced from PubChem (CID 104585412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).