N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine

C12H19NOS2 — CID 115387178

IUPACN-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1ccoc1)C1SCCSC1C
InChIInChI=1S/C12H19NOS2/c1-3-13-11(10-4-5-14-8-10)12-9(2)15-6-7-16-12/h4-5,8-9,11-13H,3,6-7H2,1-2H3
InChIKeyQRUBCRHNYWIYHL-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.17
Rot. Bonds4

About N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine

N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine (PubChem CID 115387178) has the molecular formula C12H19NOS2 and a molecular weight of 257.42 g/mol. Its IUPAC name is N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
PubChem CID115387178
Molecular FormulaC12H19NOS2
Molecular Weight257.42 g/mol
Exact Mass257.09
IUPAC NameN-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1ccoc1)C1SCCSC1C
InChIInChI=1S/C12H19NOS2/c1-3-13-11(10-4-5-14-8-10)12-9(2)15-6-7-16-12/h4-5,8-9,11-13H,3,6-7H2,1-2H3
InChIKeyQRUBCRHNYWIYHL-UHFFFAOYSA-N
XLogP3.17
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine
CID 115387103
N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387225
N-[1,4-dithian-2-yl(furan-3-yl)methyl]propan-1-amine
CID 79965561
N-[furan-3-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80627639
N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387104
N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115387279
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine
CID 103346481
N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine
CID 79974921
N-[(3-methyl-1,4-dithian-2-yl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115387398
N-[2,3-dihydro-1-benzothiophen-3-yl(furan-3-yl)methyl]ethanamine
CID 105146656
N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 114730541
N-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387172

Frequently Asked Questions

What is the IUPAC name of N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The IUPAC name of N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine (CID 115387178) is N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine is CCNC(c1ccoc1)C1SCCSC1C.
What is the InChIKey of N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The InChIKey is QRUBCRHNYWIYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS2/c1-3-13-11(10-4-5-14-8-10)12-9(2)15-6-7-16-12/h4-5,8-9,11-13H,3,6-7H2,1-2H3.
What are the key properties of N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine has a molecular weight of 257.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine is sourced from PubChem (CID 115387178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).