2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)ethanamine

C12H15ClN2S2 — CID 43528492

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)ethanamine
SMILESCN(CCc1nc(CCl)cs1)Cc1ccsc1
InChIInChI=1S/C12H15ClN2S2/c1-15(7-10-3-5-16-8-10)4-2-12-14-11(6-13)9-17-12/h3,5,8-9H,2,4,6-7H2,1H3
InChIKeyLNVUGCNATAGXBK-UHFFFAOYSA-N
MW286.85 g/mol
LogP3.62
Rot. Bonds6

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)ethanamine

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)ethanamine (PubChem CID 43528492) has the molecular formula C12H15ClN2S2 and a molecular weight of 286.85 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)ethanamine
PubChem CID43528492
Molecular FormulaC12H15ClN2S2
Molecular Weight286.85 g/mol
Exact Mass286.04
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)ethanamine
SMILESCN(CCc1nc(CCl)cs1)Cc1ccsc1
InChIInChI=1S/C12H15ClN2S2/c1-15(7-10-3-5-16-8-10)4-2-12-14-11(6-13)9-17-12/h3,5,8-9H,2,4,6-7H2,1H3
InChIKeyLNVUGCNATAGXBK-UHFFFAOYSA-N
XLogP3.62
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.85
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)ethanamine?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)ethanamine (CID 43528492) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)ethanamine?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)ethanamine is CN(CCc1nc(CCl)cs1)Cc1ccsc1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)ethanamine?
The InChIKey is LNVUGCNATAGXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S2/c1-15(7-10-3-5-16-8-10)4-2-12-14-11(6-13)9-17-12/h3,5,8-9H,2,4,6-7H2,1H3.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)ethanamine?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)ethanamine has a molecular weight of 286.85 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)ethanamine is sourced from PubChem (CID 43528492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).