N-ethyl-1-(thian-2-yl)-2-(2,4,6-trimethylphenyl)ethanamine

C18H29NS — CID 80626497

IUPACN-ethyl-1-(thian-2-yl)-2-(2,4,6-trimethylphenyl)ethanamine
SMILESCCNC(Cc1c(C)cc(C)cc1C)C1CCCCS1
InChIInChI=1S/C18H29NS/c1-5-19-17(18-8-6-7-9-20-18)12-16-14(3)10-13(2)11-15(16)4/h10-11,17-19H,5-9,12H2,1-4H3
InChIKeyYOZPVUJVQMBMDH-UHFFFAOYSA-N
MW291.50 g/mol
LogP4.42
Rot. Bonds5

About N-ethyl-1-(thian-2-yl)-2-(2,4,6-trimethylphenyl)ethanamine

N-ethyl-1-(thian-2-yl)-2-(2,4,6-trimethylphenyl)ethanamine (PubChem CID 80626497) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is N-ethyl-1-(thian-2-yl)-2-(2,4,6-trimethylphenyl)ethanamine.

Molecular Properties

Compound NameN-ethyl-1-(thian-2-yl)-2-(2,4,6-trimethylphenyl)ethanamine
PubChem CID80626497
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC NameN-ethyl-1-(thian-2-yl)-2-(2,4,6-trimethylphenyl)ethanamine
SMILESCCNC(Cc1c(C)cc(C)cc1C)C1CCCCS1
InChIInChI=1S/C18H29NS/c1-5-19-17(18-8-6-7-9-20-18)12-16-14(3)10-13(2)11-15(16)4/h10-11,17-19H,5-9,12H2,1-4H3
InChIKeyYOZPVUJVQMBMDH-UHFFFAOYSA-N
XLogP4.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(thian-2-yl)-2-(2,4,6-trimethylphenyl)ethanamine?
The IUPAC name of N-ethyl-1-(thian-2-yl)-2-(2,4,6-trimethylphenyl)ethanamine (CID 80626497) is N-ethyl-1-(thian-2-yl)-2-(2,4,6-trimethylphenyl)ethanamine.
What is the SMILES notation for N-ethyl-1-(thian-2-yl)-2-(2,4,6-trimethylphenyl)ethanamine?
The canonical SMILES for N-ethyl-1-(thian-2-yl)-2-(2,4,6-trimethylphenyl)ethanamine is CCNC(Cc1c(C)cc(C)cc1C)C1CCCCS1.
What is the InChIKey of N-ethyl-1-(thian-2-yl)-2-(2,4,6-trimethylphenyl)ethanamine?
The InChIKey is YOZPVUJVQMBMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-5-19-17(18-8-6-7-9-20-18)12-16-14(3)10-13(2)11-15(16)4/h10-11,17-19H,5-9,12H2,1-4H3.
What are the key properties of N-ethyl-1-(thian-2-yl)-2-(2,4,6-trimethylphenyl)ethanamine?
N-ethyl-1-(thian-2-yl)-2-(2,4,6-trimethylphenyl)ethanamine has a molecular weight of 291.50 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(thian-2-yl)-2-(2,4,6-trimethylphenyl)ethanamine is sourced from PubChem (CID 80626497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).