1-[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine

C12H20N2S3 — CID 115388350

IUPAC1-[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine
SMILESCCC1SCCSC1c1ncc(C(C)NC)s1
InChIInChI=1S/C12H20N2S3/c1-4-9-11(16-6-5-15-9)12-14-7-10(17-12)8(2)13-3/h7-9,11,13H,4-6H2,1-3H3
InChIKeyYNFQIBGHUWTSFG-UHFFFAOYSA-N
MW288.51 g/mol
LogP3.72
Rot. Bonds4

About 1-[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine

1-[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine (PubChem CID 115388350) has the molecular formula C12H20N2S3 and a molecular weight of 288.51 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine
PubChem CID115388350
Molecular FormulaC12H20N2S3
Molecular Weight288.51 g/mol
Exact Mass288.08
IUPAC Name1-[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine
SMILESCCC1SCCSC1c1ncc(C(C)NC)s1
InChIInChI=1S/C12H20N2S3/c1-4-9-11(16-6-5-15-9)12-14-7-10(17-12)8(2)13-3/h7-9,11,13H,4-6H2,1-3H3
InChIKeyYNFQIBGHUWTSFG-UHFFFAOYSA-N
XLogP3.72
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine?
The IUPAC name of 1-[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine (CID 115388350) is 1-[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine.
What is the SMILES notation for 1-[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine?
The canonical SMILES for 1-[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine is CCC1SCCSC1c1ncc(C(C)NC)s1.
What is the InChIKey of 1-[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine?
The InChIKey is YNFQIBGHUWTSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S3/c1-4-9-11(16-6-5-15-9)12-14-7-10(17-12)8(2)13-3/h7-9,11,13H,4-6H2,1-3H3.
What are the key properties of 1-[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine?
1-[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine has a molecular weight of 288.51 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazol-5-yl]-N-methylethanamine is sourced from PubChem (CID 115388350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).