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

C12H19NOS2 — CID 79965561

IUPACN-[1,4-dithian-2-yl(furan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccoc1)C1CSCCS1
InChIInChI=1S/C12H19NOS2/c1-2-4-13-12(10-3-5-14-8-10)11-9-15-6-7-16-11/h3,5,8,11-13H,2,4,6-7,9H2,1H3
InChIKeyOEMGJZNHPXQTPY-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.17
Rot. Bonds5

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

N-[1,4-dithian-2-yl(furan-3-yl)methyl]propan-1-amine (PubChem CID 79965561) has the molecular formula C12H19NOS2 and a molecular weight of 257.42 g/mol. Its IUPAC name is N-[1,4-dithian-2-yl(furan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1,4-dithian-2-yl(furan-3-yl)methyl]propan-1-amine
PubChem CID79965561
Molecular FormulaC12H19NOS2
Molecular Weight257.42 g/mol
Exact Mass257.09
IUPAC NameN-[1,4-dithian-2-yl(furan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccoc1)C1CSCCS1
InChIInChI=1S/C12H19NOS2/c1-2-4-13-12(10-3-5-14-8-10)11-9-15-6-7-16-11/h3,5,8,11-13H,2,4,6-7,9H2,1H3
InChIKeyOEMGJZNHPXQTPY-UHFFFAOYSA-N
XLogP3.17
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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-[furan-3-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80627639
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine
CID 103346481
N-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
CID 79961294
N-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114729996
N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387178
N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
CID 106645897
N-[1,4-dithian-2-yl-(3-methoxypyrazin-2-yl)methyl]propan-1-amine
CID 104515918
N-[2,2-difluoro-1-(furan-3-yl)ethyl]propan-1-amine
CID 103759862
N-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(furan-3-yl)methyl]propan-1-amine
CID 115855420
N-[furan-3-yl-(4-methylmorpholin-2-yl)methyl]propan-1-amine
CID 79092986
N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine
CID 113289806
N-[2-(furan-3-yl)-1-(thiolan-3-yl)ethyl]propan-1-amine
CID 105177672

Frequently Asked Questions

What is the IUPAC name of N-[1,4-dithian-2-yl(furan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[1,4-dithian-2-yl(furan-3-yl)methyl]propan-1-amine (CID 79965561) is N-[1,4-dithian-2-yl(furan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[1,4-dithian-2-yl(furan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[1,4-dithian-2-yl(furan-3-yl)methyl]propan-1-amine is CCCNC(c1ccoc1)C1CSCCS1.
What is the InChIKey of N-[1,4-dithian-2-yl(furan-3-yl)methyl]propan-1-amine?
The InChIKey is OEMGJZNHPXQTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS2/c1-2-4-13-12(10-3-5-14-8-10)11-9-15-6-7-16-11/h3,5,8,11-13H,2,4,6-7,9H2,1H3.
What are the key properties of N-[1,4-dithian-2-yl(furan-3-yl)methyl]propan-1-amine?
N-[1,4-dithian-2-yl(furan-3-yl)methyl]propan-1-amine has a molecular weight of 257.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dithian-2-yl(furan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 79965561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).