1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine

C15H22INS2 — CID 115387699

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine
SMILESCCC1SCCSC1C(Cc1ccc(I)cc1)NC
InChIInChI=1S/C15H22INS2/c1-3-14-15(19-9-8-18-14)13(17-2)10-11-4-6-12(16)7-5-11/h4-7,13-15,17H,3,8-10H2,1-2H3
InChIKeyFFLYHOPASSXOMF-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.05
Rot. Bonds5

About 1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine

1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine (PubChem CID 115387699) has the molecular formula C15H22INS2 and a molecular weight of 407.39 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine
PubChem CID115387699
Molecular FormulaC15H22INS2
Molecular Weight407.39 g/mol
Exact Mass407.02
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine
SMILESCCC1SCCSC1C(Cc1ccc(I)cc1)NC
InChIInChI=1S/C15H22INS2/c1-3-14-15(19-9-8-18-14)13(17-2)10-11-4-6-12(16)7-5-11/h4-7,13-15,17H,3,8-10H2,1-2H3
InChIKeyFFLYHOPASSXOMF-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 115387815
2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 107885067
2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 106868659
2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 115387818
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 113299721
N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-2-thiophen-3-ylethanamine
CID 113299739
1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine
CID 115387903
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 115387887
1-(3-ethyl-1,4-dithian-2-yl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 113299723
4-[2-(3-ethyl-1,4-dithian-2-yl)-2-(propylamino)ethyl]pyridin-2-amine
CID 115388156
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-iodophenyl)-N-methylethanamine
CID 115864263
N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine
CID 115388037

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine (CID 115387699) is 1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine is CCC1SCCSC1C(Cc1ccc(I)cc1)NC.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine?
The InChIKey is FFLYHOPASSXOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22INS2/c1-3-14-15(19-9-8-18-14)13(17-2)10-11-4-6-12(16)7-5-11/h4-7,13-15,17H,3,8-10H2,1-2H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine?
1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine has a molecular weight of 407.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine is sourced from PubChem (CID 115387699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).