(3-ethyl-1,4-dithian-2-yl)-(1-ethylimidazol-2-yl)methanamine

C12H21N3S2 — CID 113299667

IUPAC(3-ethyl-1,4-dithian-2-yl)-(1-ethylimidazol-2-yl)methanamine
SMILESCCC1SCCSC1C(N)c1nccn1CC
InChIInChI=1S/C12H21N3S2/c1-3-9-11(17-8-7-16-9)10(13)12-14-5-6-15(12)4-2/h5-6,9-11H,3-4,7-8,13H2,1-2H3
InChIKeyWYICHQVIGOVBMX-UHFFFAOYSA-N
MW271.45 g/mol
LogP2.53
Rot. Bonds4

About (3-ethyl-1,4-dithian-2-yl)-(1-ethylimidazol-2-yl)methanamine

(3-ethyl-1,4-dithian-2-yl)-(1-ethylimidazol-2-yl)methanamine (PubChem CID 113299667) has the molecular formula C12H21N3S2 and a molecular weight of 271.45 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-(1-ethylimidazol-2-yl)methanamine.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-(1-ethylimidazol-2-yl)methanamine
PubChem CID113299667
Molecular FormulaC12H21N3S2
Molecular Weight271.45 g/mol
Exact Mass271.12
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-(1-ethylimidazol-2-yl)methanamine
SMILESCCC1SCCSC1C(N)c1nccn1CC
InChIInChI=1S/C12H21N3S2/c1-3-9-11(17-8-7-16-9)10(13)12-14-5-6-15(12)4-2/h5-6,9-11H,3-4,7-8,13H2,1-2H3
InChIKeyWYICHQVIGOVBMX-UHFFFAOYSA-N
XLogP2.53
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine
CID 115387500
1-(1-ethylimidazol-2-yl)ethanamine
CID 63970415
(3-ethyl-1,4-dithian-2-yl)-(4-propylphenyl)methanamine
CID 115387540
(1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 112742343
(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine
CID 115387682
(1-ethylimidazol-2-yl)-(oxan-2-yl)methanamine
CID 115860223
(1-ethylimidazol-2-yl)-(2,4,5-trimethyloxolan-3-yl)methanamine
CID 115860239
(3-ethyl-1,4-dithian-2-yl)-(3-methylthiophen-2-yl)methanamine
CID 115387497
(5-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 115387632
(3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine
CID 115387502
2,3-dihydro-1H-inden-1-yl-(1-ethylimidazol-2-yl)methanamine
CID 65403570
(1-ethylimidazol-2-yl)-(thian-2-yl)methanol
CID 80622339

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(1-ethylimidazol-2-yl)methanamine?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(1-ethylimidazol-2-yl)methanamine (CID 113299667) is (3-ethyl-1,4-dithian-2-yl)-(1-ethylimidazol-2-yl)methanamine.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-(1-ethylimidazol-2-yl)methanamine?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-(1-ethylimidazol-2-yl)methanamine is CCC1SCCSC1C(N)c1nccn1CC.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-(1-ethylimidazol-2-yl)methanamine?
The InChIKey is WYICHQVIGOVBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S2/c1-3-9-11(17-8-7-16-9)10(13)12-14-5-6-15(12)4-2/h5-6,9-11H,3-4,7-8,13H2,1-2H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-(1-ethylimidazol-2-yl)methanamine?
(3-ethyl-1,4-dithian-2-yl)-(1-ethylimidazol-2-yl)methanamine has a molecular weight of 271.45 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,4-dithian-2-yl)-(1-ethylimidazol-2-yl)methanamine is sourced from PubChem (CID 113299667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).