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

C12H12Cl2N2S — CID 94578407

IUPAC(1S)-1-(2,4-dichlorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
SMILESC[C@H](NCc1cncs1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N2S/c1-8(16-6-10-5-15-7-17-10)11-3-2-9(13)4-12(11)14/h2-5,7-8,16H,6H2,1H3/t8-/m0/s1
InChIKeyIOCLHGLLGOPFRZ-QMMMGPOBSA-N
MW287.22 g/mol
LogP4.30
Rot. Bonds4

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

(1S)-1-(2,4-dichlorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine (PubChem CID 94578407) has the molecular formula C12H12Cl2N2S and a molecular weight of 287.22 g/mol. Its IUPAC name is (1S)-1-(2,4-dichlorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(2,4-dichlorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
PubChem CID94578407
Molecular FormulaC12H12Cl2N2S
Molecular Weight287.22 g/mol
Exact Mass286.01
IUPAC Name(1S)-1-(2,4-dichlorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
SMILESC[C@H](NCc1cncs1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N2S/c1-8(16-6-10-5-15-7-17-10)11-3-2-9(13)4-12(11)14/h2-5,7-8,16H,6H2,1H3/t8-/m0/s1
InChIKeyIOCLHGLLGOPFRZ-QMMMGPOBSA-N
XLogP4.30
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-dichlorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-(2,4-dichlorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine (CID 94578407) is (1S)-1-(2,4-dichlorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-(2,4-dichlorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-(2,4-dichlorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine is C[C@H](NCc1cncs1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (1S)-1-(2,4-dichlorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine?
The InChIKey is IOCLHGLLGOPFRZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12Cl2N2S/c1-8(16-6-10-5-15-7-17-10)11-3-2-9(13)4-12(11)14/h2-5,7-8,16H,6H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-(2,4-dichlorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine?
(1S)-1-(2,4-dichlorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine has a molecular weight of 287.22 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-dichlorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 94578407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).