1,3,5-tris(1-thiophen-2-ylethyl)-1,3,5-triazinane

C21H27N3S3 — CID 68714918

IUPAC1,3,5-tris(1-thiophen-2-ylethyl)-1,3,5-triazinane
SMILESCC(c1cccs1)N1CN(C(C)c2cccs2)CN(C(C)c2cccs2)C1
InChIInChI=1S/C21H27N3S3/c1-16(19-7-4-10-25-19)22-13-23(17(2)20-8-5-11-26-20)15-24(14-22)18(3)21-9-6-12-27-21/h4-12,16-18H,13-15H2,1-3H3
InChIKeyVJXDUHIQKHVDIA-UHFFFAOYSA-N
MW417.67 g/mol
LogP6.25
Rot. Bonds6

About 1,3,5-tris(1-thiophen-2-ylethyl)-1,3,5-triazinane

1,3,5-tris(1-thiophen-2-ylethyl)-1,3,5-triazinane (PubChem CID 68714918) has the molecular formula C21H27N3S3 and a molecular weight of 417.67 g/mol. Its IUPAC name is 1,3,5-tris(1-thiophen-2-ylethyl)-1,3,5-triazinane.

Molecular Properties

Compound Name1,3,5-tris(1-thiophen-2-ylethyl)-1,3,5-triazinane
PubChem CID68714918
Molecular FormulaC21H27N3S3
Molecular Weight417.67 g/mol
Exact Mass417.14
IUPAC Name1,3,5-tris(1-thiophen-2-ylethyl)-1,3,5-triazinane
SMILESCC(c1cccs1)N1CN(C(C)c2cccs2)CN(C(C)c2cccs2)C1
InChIInChI=1S/C21H27N3S3/c1-16(19-7-4-10-25-19)22-13-23(17(2)20-8-5-11-26-20)15-24(14-22)18(3)21-9-6-12-27-21/h4-12,16-18H,13-15H2,1-3H3
InChIKeyVJXDUHIQKHVDIA-UHFFFAOYSA-N
XLogP6.25
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.67
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-propan-2-ylthiophene
CID 178128598
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CID 71642773
(3S)-1-[(1S)-1-thiophen-2-ylethyl]pyrrolidin-3-amine
CID 93316384
1-[(1R)-1-thiophen-2-ylethyl]azetidine-3-carboxylic acid
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[1-[(1S)-1-thiophen-2-ylethyl]piperidin-4-yl]methanol
CID 97175553
8-(1-thiophen-2-ylethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61233082
[(3R)-1-[(1S)-1-thiophen-2-ylethyl]piperidin-3-yl]methanol
CID 98084280
2-[(E)-3-thiophen-2-ylbut-1-enyl]thiophene
CID 134862779
tert-butyl 4-(1-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 71633459
3-propyl-1-(1-thiophen-2-ylethyl)piperazine
CID 64925498
2-[(2S,3S)-3-bromobutan-2-yl]thiophene
CID 97044464

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(1-thiophen-2-ylethyl)-1,3,5-triazinane?
The IUPAC name of 1,3,5-tris(1-thiophen-2-ylethyl)-1,3,5-triazinane (CID 68714918) is 1,3,5-tris(1-thiophen-2-ylethyl)-1,3,5-triazinane.
What is the SMILES notation for 1,3,5-tris(1-thiophen-2-ylethyl)-1,3,5-triazinane?
The canonical SMILES for 1,3,5-tris(1-thiophen-2-ylethyl)-1,3,5-triazinane is CC(c1cccs1)N1CN(C(C)c2cccs2)CN(C(C)c2cccs2)C1.
What is the InChIKey of 1,3,5-tris(1-thiophen-2-ylethyl)-1,3,5-triazinane?
The InChIKey is VJXDUHIQKHVDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S3/c1-16(19-7-4-10-25-19)22-13-23(17(2)20-8-5-11-26-20)15-24(14-22)18(3)21-9-6-12-27-21/h4-12,16-18H,13-15H2,1-3H3.
What are the key properties of 1,3,5-tris(1-thiophen-2-ylethyl)-1,3,5-triazinane?
1,3,5-tris(1-thiophen-2-ylethyl)-1,3,5-triazinane has a molecular weight of 417.67 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(1-thiophen-2-ylethyl)-1,3,5-triazinane is sourced from PubChem (CID 68714918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).