1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine

C12H19NS3 — CID 115386725

IUPAC1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine
SMILESCC1SCCSC1C(N)CCc1ccsc1
InChIInChI=1S/C12H19NS3/c1-9-12(16-7-6-15-9)11(13)3-2-10-4-5-14-8-10/h4-5,8-9,11-12H,2-3,6-7,13H2,1H3
InChIKeyZJDZYPDRQCKRGQ-UHFFFAOYSA-N
MW273.49 g/mol
LogP3.25
Rot. Bonds4

About 1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine

1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine (PubChem CID 115386725) has the molecular formula C12H19NS3 and a molecular weight of 273.49 g/mol. Its IUPAC name is 1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine.

Molecular Properties

Compound Name1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine
PubChem CID115386725
Molecular FormulaC12H19NS3
Molecular Weight273.49 g/mol
Exact Mass273.07
IUPAC Name1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine
SMILESCC1SCCSC1C(N)CCc1ccsc1
InChIInChI=1S/C12H19NS3/c1-9-12(16-7-6-15-9)11(13)3-2-10-4-5-14-8-10/h4-5,8-9,11-12H,2-3,6-7,13H2,1H3
InChIKeyZJDZYPDRQCKRGQ-UHFFFAOYSA-N
XLogP3.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(thian-2-yl)-3-thiophen-3-ylpropan-1-amine
CID 80626558
1-(5-methyloxolan-2-yl)-3-thiophen-3-ylpropan-1-amine
CID 115856877
1-(3-ethyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-ol
CID 113299434
1-(6-bicyclo[3.1.0]hexanyl)-3-thiophen-3-ylpropan-1-amine
CID 115856867
1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine
CID 115386572
1-(2,3-dihydro-1H-inden-2-yl)-3-thiophen-3-ylpropan-1-amine
CID 65409928
1-(4-methylthiomorpholin-3-yl)-3-thiophen-3-ylpropan-1-amine
CID 106444474
2-(4-ethylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115386577
1-(4-propylcyclohexyl)-3-thiophen-3-ylpropan-1-amine
CID 65423572
1-(2,2-dimethylcyclopentyl)-3-thiophen-3-ylpropan-1-amine
CID 107188789
[(3-methyl-1,4-dithian-2-yl)-thiophen-3-ylmethyl]hydrazine
CID 105259470
1-thiophen-3-ylnonan-3-amine
CID 115857036

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine?
The IUPAC name of 1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine (CID 115386725) is 1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine.
What is the SMILES notation for 1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine?
The canonical SMILES for 1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine is CC1SCCSC1C(N)CCc1ccsc1.
What is the InChIKey of 1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine?
The InChIKey is ZJDZYPDRQCKRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS3/c1-9-12(16-7-6-15-9)11(13)3-2-10-4-5-14-8-10/h4-5,8-9,11-12H,2-3,6-7,13H2,1H3.
What are the key properties of 1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine?
1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine has a molecular weight of 273.49 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-3-ylpropan-1-amine is sourced from PubChem (CID 115386725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).