N-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine

C16H23F2NS2 — CID 115388261

IUPACN-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)cc(F)c1)C1SCCSC1CC
InChIInChI=1S/C16H23F2NS2/c1-3-5-19-15(11-8-12(17)10-13(18)9-11)16-14(4-2)20-6-7-21-16/h8-10,14-16,19H,3-7H2,1-2H3
InChIKeyWTJKYILYKJSGJE-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.63
Rot. Bonds6

About N-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine

N-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine (PubChem CID 115388261) has the molecular formula C16H23F2NS2 and a molecular weight of 331.50 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
PubChem CID115388261
Molecular FormulaC16H23F2NS2
Molecular Weight331.50 g/mol
Exact Mass331.12
IUPAC NameN-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)cc(F)c1)C1SCCSC1CC
InChIInChI=1S/C16H23F2NS2/c1-3-5-19-15(11-8-12(17)10-13(18)9-11)16-14(4-2)20-6-7-21-16/h8-10,14-16,19H,3-7H2,1-2H3
InChIKeyWTJKYILYKJSGJE-UHFFFAOYSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 115388258
1-(3-ethyl-1,4-dithian-2-yl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 113299723
N-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 106654173
N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 107360084
N-[(3-ethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115388266
3-[(3-ethyl-1,4-dithian-2-yl)-(propylamino)methyl]pyridin-2-amine
CID 115388238
N-[(3-fluoro-5-methylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627878
N-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 115387979
N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387225
N-[(3-ethyl-1,4-dithian-2-yl)-(5-methyl-3-pyridinyl)methyl]ethanamine
CID 115388086
N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 103395777
N-[(3,5-difluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 115851784

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine (CID 115388261) is N-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine is CCCNC(c1cc(F)cc(F)c1)C1SCCSC1CC.
What is the InChIKey of N-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The InChIKey is WTJKYILYKJSGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NS2/c1-3-5-19-15(11-8-12(17)10-13(18)9-11)16-14(4-2)20-6-7-21-16/h8-10,14-16,19H,3-7H2,1-2H3.
What are the key properties of N-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine?
N-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine has a molecular weight of 331.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 115388261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).