N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine

C14H23NOS2 — CID 103346481

IUPACN-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccoc1)C1CSC(C)C(C)S1
InChIInChI=1S/C14H23NOS2/c1-4-6-15-14(12-5-7-16-8-12)13-9-17-10(2)11(3)18-13/h5,7-8,10-11,13-15H,4,6,9H2,1-3H3
InChIKeyCMZVQWCQQAHBJL-UHFFFAOYSA-N
MW285.48 g/mol
LogP3.95
Rot. Bonds5

About N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine

N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine (PubChem CID 103346481) has the molecular formula C14H23NOS2 and a molecular weight of 285.48 g/mol. Its IUPAC name is N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine
PubChem CID103346481
Molecular FormulaC14H23NOS2
Molecular Weight285.48 g/mol
Exact Mass285.12
IUPAC NameN-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccoc1)C1CSC(C)C(C)S1
InChIInChI=1S/C14H23NOS2/c1-4-6-15-14(12-5-7-16-8-12)13-9-17-10(2)11(3)18-13/h5,7-8,10-11,13-15H,4,6,9H2,1-3H3
InChIKeyCMZVQWCQQAHBJL-UHFFFAOYSA-N
XLogP3.95
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(furan-3-yl)-N-methylmethanamine
CID 103346029
N-[1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(furan-3-yl)ethyl]propan-1-amine
CID 103346410
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-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine
CID 103346374
N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 103346404
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 103346465
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 103346326
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 103346428
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine
CID 103346193
N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387178
N-[(5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethyl]ethanamine
CID 103346089

Frequently Asked Questions

What is the IUPAC name of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine (CID 103346481) is N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine is CCCNC(c1ccoc1)C1CSC(C)C(C)S1.
What is the InChIKey of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine?
The InChIKey is CMZVQWCQQAHBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS2/c1-4-6-15-14(12-5-7-16-8-12)13-9-17-10(2)11(3)18-13/h5,7-8,10-11,13-15H,4,6,9H2,1-3H3.
What are the key properties of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine?
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine has a molecular weight of 285.48 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 103346481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).