1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine

C14H25N3S2 — CID 114530528

IUPAC1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine
SMILESCCCNC(CCc1nccn1C)C1CSCCS1
InChIInChI=1S/C14H25N3S2/c1-3-6-15-12(13-11-18-9-10-19-13)4-5-14-16-7-8-17(14)2/h7-8,12-13,15H,3-6,9-11H2,1-2H3
InChIKeyUAXOILHLDWRWPK-UHFFFAOYSA-N
MW299.51 g/mol
LogP2.57
Rot. Bonds7

About 1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine

1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine (PubChem CID 114530528) has the molecular formula C14H25N3S2 and a molecular weight of 299.51 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine
PubChem CID114530528
Molecular FormulaC14H25N3S2
Molecular Weight299.51 g/mol
Exact Mass299.15
IUPAC Name1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine
SMILESCCCNC(CCc1nccn1C)C1CSCCS1
InChIInChI=1S/C14H25N3S2/c1-3-6-15-12(13-11-18-9-10-19-13)4-5-14-16-7-8-17(14)2/h7-8,12-13,15H,3-6,9-11H2,1-2H3
InChIKeyUAXOILHLDWRWPK-UHFFFAOYSA-N
XLogP2.57
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methylimidazol-2-yl)-1-(oxan-4-yl)-N-propylpropan-1-amine
CID 114530301
1-(1,4-dithian-2-yl)-N-methyl-2-(1-propylimidazol-2-yl)ethanamine
CID 79965965
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine
CID 114530248
N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79965376
N-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
CID 107050245
N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine
CID 79961270
1,1,1-trifluoro-4-(1-methylimidazol-2-yl)-N-propylbutan-2-amine
CID 105049992
1-cyclopentylsulfanyl-4-(1-methylimidazol-2-yl)-N-propylbutan-2-amine
CID 114530277
N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79961284
N-[1,4-dithian-2-yl-(1-propylimidazol-2-yl)methyl]ethanamine
CID 79965935
1-(1-methylimidazol-2-yl)-N-propyl-5-pyridin-4-ylpentan-3-amine
CID 105187730
3-(2-methylpyrazol-3-yl)-N-propyl-1-(thian-2-yl)propan-1-amine
CID 103011691

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine?
The IUPAC name of 1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine (CID 114530528) is 1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine is CCCNC(CCc1nccn1C)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine?
The InChIKey is UAXOILHLDWRWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S2/c1-3-6-15-12(13-11-18-9-10-19-13)4-5-14-16-7-8-17(14)2/h7-8,12-13,15H,3-6,9-11H2,1-2H3.
What are the key properties of 1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine?
1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine has a molecular weight of 299.51 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 114530528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).