1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(furan-3-yl)-N-methylmethanamine

C12H19NOS2 — CID 103346029

IUPAC1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(furan-3-yl)-N-methylmethanamine
SMILESCNC(c1ccoc1)C1CSC(C)C(C)S1
InChIInChI=1S/C12H19NOS2/c1-8-9(2)16-11(7-15-8)12(13-3)10-4-5-14-6-10/h4-6,8-9,11-13H,7H2,1-3H3
InChIKeyLQDXMYMVGBDFPD-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.17
Rot. Bonds3

About 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(furan-3-yl)-N-methylmethanamine

1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(furan-3-yl)-N-methylmethanamine (PubChem CID 103346029) has the molecular formula C12H19NOS2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(furan-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(furan-3-yl)-N-methylmethanamine
PubChem CID103346029
Molecular FormulaC12H19NOS2
Molecular Weight257.42 g/mol
Exact Mass257.09
IUPAC Name1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(furan-3-yl)-N-methylmethanamine
SMILESCNC(c1ccoc1)C1CSC(C)C(C)S1
InChIInChI=1S/C12H19NOS2/c1-8-9(2)16-11(7-15-8)12(13-3)10-4-5-14-6-10/h4-6,8-9,11-13H,7H2,1-3H3
InChIKeyLQDXMYMVGBDFPD-UHFFFAOYSA-N
XLogP3.17
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine
CID 103346481
1-(3-bromofuran-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 103345943
1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(3,4-dimethylphenyl)-N-methylmethanamine
CID 103345907
N-[1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(furan-3-yl)ethyl]propan-1-amine
CID 103346410
1-(furan-3-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
CID 106444731
1-(2,6-dimethoxyphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 103345808
1-(2-cyclobutylphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 103345806
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-quinolin-8-ylmethanamine
CID 103345711
N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387178
1-(5,6-dimethyl-1,4-dithian-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 103345994
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-quinolin-5-ylmethanamine
CID 103345763
N-[furan-3-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80627639

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(furan-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(furan-3-yl)-N-methylmethanamine (CID 103346029) is 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(furan-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(furan-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(furan-3-yl)-N-methylmethanamine is CNC(c1ccoc1)C1CSC(C)C(C)S1.
What is the InChIKey of 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(furan-3-yl)-N-methylmethanamine?
The InChIKey is LQDXMYMVGBDFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS2/c1-8-9(2)16-11(7-15-8)12(13-3)10-4-5-14-6-10/h4-6,8-9,11-13H,7H2,1-3H3.
What are the key properties of 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(furan-3-yl)-N-methylmethanamine?
1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(furan-3-yl)-N-methylmethanamine has a molecular weight of 257.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(furan-3-yl)-N-methylmethanamine is sourced from PubChem (CID 103346029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).