1-N,3-N,5-N-tris(thiophen-2-ylmethyl)cyclohexane-1,3,5-triamine

C21H27N3S3 — CID 15393460

IUPAC1-N,3-N,5-N-tris(thiophen-2-ylmethyl)cyclohexane-1,3,5-triamine
SMILESc1csc(CNC2CC(NCc3cccs3)CC(NCc3cccs3)C2)c1
InChIInChI=1S/C21H27N3S3/c1-4-19(25-7-1)13-22-16-10-17(23-14-20-5-2-8-26-20)12-18(11-16)24-15-21-6-3-9-27-21/h1-9,16-18,22-24H,10-15H2
InChIKeyWYTRJBBHZRKIDP-UHFFFAOYSA-N
MW417.67 g/mol
LogP4.83
Rot. Bonds9

About 1-N,3-N,5-N-tris(thiophen-2-ylmethyl)cyclohexane-1,3,5-triamine

1-N,3-N,5-N-tris(thiophen-2-ylmethyl)cyclohexane-1,3,5-triamine (PubChem CID 15393460) has the molecular formula C21H27N3S3 and a molecular weight of 417.67 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(thiophen-2-ylmethyl)cyclohexane-1,3,5-triamine.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(thiophen-2-ylmethyl)cyclohexane-1,3,5-triamine
PubChem CID15393460
Molecular FormulaC21H27N3S3
Molecular Weight417.67 g/mol
Exact Mass417.14
IUPAC Name1-N,3-N,5-N-tris(thiophen-2-ylmethyl)cyclohexane-1,3,5-triamine
SMILESc1csc(CNC2CC(NCc3cccs3)CC(NCc3cccs3)C2)c1
InChIInChI=1S/C21H27N3S3/c1-4-19(25-7-1)13-22-16-10-17(23-14-20-5-2-8-26-20)12-18(11-16)24-15-21-6-3-9-27-21/h1-9,16-18,22-24H,10-15H2
InChIKeyWYTRJBBHZRKIDP-UHFFFAOYSA-N
XLogP4.83
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.67
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Bis((thiophen-2-yl)methyl)amine
CID 252453
N,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride
CID 14791339
N'-(thiophen-2-ylmethyl)-N-[2-[2-[6-(thiophen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;tetrahydrochloride
CID 13500957
N~1~,N~2~-bis(2-thienylmethyl)-1,2-ethanediamine
CID 450351
Mdl 29431
CID 192499
n-((5-Methylthiophen-2-yl)methyl)-2-(thiophen-2-yl)ethan-1-amine
CID 8024971
N-cyclohexylthiophene-2-carbothioamide
CID 5300781
trans-(1R,2R)-1-N,2-N-bis(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 24178959
[(5-Methyl-2-thienyl)methyl](2-thienylmethyl)amine
CID 914033
N-(thiophen-2-ylmethyl)-1-[4-[(thiophen-2-ylmethylamino)methyl]cyclohexyl]methanamine
CID 71057
N-(2-thien-2-ylethyl)-N-(thien-2-ylmethyl)amine
CID 7130982
technetium-99;N-(thiophen-2-ylmethyl)-N',N'-bis[2-(thiophen-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 449979

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(thiophen-2-ylmethyl)cyclohexane-1,3,5-triamine?
The IUPAC name of 1-N,3-N,5-N-tris(thiophen-2-ylmethyl)cyclohexane-1,3,5-triamine (CID 15393460) is 1-N,3-N,5-N-tris(thiophen-2-ylmethyl)cyclohexane-1,3,5-triamine.
What is the SMILES notation for 1-N,3-N,5-N-tris(thiophen-2-ylmethyl)cyclohexane-1,3,5-triamine?
The canonical SMILES for 1-N,3-N,5-N-tris(thiophen-2-ylmethyl)cyclohexane-1,3,5-triamine is c1csc(CNC2CC(NCc3cccs3)CC(NCc3cccs3)C2)c1.
What is the InChIKey of 1-N,3-N,5-N-tris(thiophen-2-ylmethyl)cyclohexane-1,3,5-triamine?
The InChIKey is WYTRJBBHZRKIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S3/c1-4-19(25-7-1)13-22-16-10-17(23-14-20-5-2-8-26-20)12-18(11-16)24-15-21-6-3-9-27-21/h1-9,16-18,22-24H,10-15H2.
What are the key properties of 1-N,3-N,5-N-tris(thiophen-2-ylmethyl)cyclohexane-1,3,5-triamine?
1-N,3-N,5-N-tris(thiophen-2-ylmethyl)cyclohexane-1,3,5-triamine has a molecular weight of 417.67 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris(thiophen-2-ylmethyl)cyclohexane-1,3,5-triamine is sourced from PubChem (CID 15393460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).