(3E)-N-(2-thiomorpholin-4-ylethyl)hexa-1,3,5-trien-3-amine

C12H20N2S — CID 143782034

IUPAC(3E)-N-(2-thiomorpholin-4-ylethyl)hexa-1,3,5-trien-3-amine
SMILESC=C/C=C(\C=C)NCCN1CCSCC1
InChIInChI=1S/C12H20N2S/c1-3-5-12(4-2)13-6-7-14-8-10-15-11-9-14/h3-5,13H,1-2,6-11H2/b12-5+
InChIKeyKKOBORSLBHWMMC-LFYBBSHMSA-N
MW224.37 g/mol
LogP1.88
Rot. Bonds6

About (3E)-N-(2-thiomorpholin-4-ylethyl)hexa-1,3,5-trien-3-amine

(3E)-N-(2-thiomorpholin-4-ylethyl)hexa-1,3,5-trien-3-amine (PubChem CID 143782034) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is (3E)-N-(2-thiomorpholin-4-ylethyl)hexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E)-N-(2-thiomorpholin-4-ylethyl)hexa-1,3,5-trien-3-amine
PubChem CID143782034
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name(3E)-N-(2-thiomorpholin-4-ylethyl)hexa-1,3,5-trien-3-amine
SMILESC=C/C=C(\C=C)NCCN1CCSCC1
InChIInChI=1S/C12H20N2S/c1-3-5-12(4-2)13-6-7-14-8-10-15-11-9-14/h3-5,13H,1-2,6-11H2/b12-5+
InChIKeyKKOBORSLBHWMMC-LFYBBSHMSA-N
XLogP1.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-(2-thiomorpholin-4-ylethyl)hexa-1,3,5-trien-3-amine?
The IUPAC name of (3E)-N-(2-thiomorpholin-4-ylethyl)hexa-1,3,5-trien-3-amine (CID 143782034) is (3E)-N-(2-thiomorpholin-4-ylethyl)hexa-1,3,5-trien-3-amine.
What is the SMILES notation for (3E)-N-(2-thiomorpholin-4-ylethyl)hexa-1,3,5-trien-3-amine?
The canonical SMILES for (3E)-N-(2-thiomorpholin-4-ylethyl)hexa-1,3,5-trien-3-amine is C=C/C=C(\C=C)NCCN1CCSCC1.
What is the InChIKey of (3E)-N-(2-thiomorpholin-4-ylethyl)hexa-1,3,5-trien-3-amine?
The InChIKey is KKOBORSLBHWMMC-LFYBBSHMSA-N. The full InChI is InChI=1S/C12H20N2S/c1-3-5-12(4-2)13-6-7-14-8-10-15-11-9-14/h3-5,13H,1-2,6-11H2/b12-5+.
What are the key properties of (3E)-N-(2-thiomorpholin-4-ylethyl)hexa-1,3,5-trien-3-amine?
(3E)-N-(2-thiomorpholin-4-ylethyl)hexa-1,3,5-trien-3-amine has a molecular weight of 224.37 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-(2-thiomorpholin-4-ylethyl)hexa-1,3,5-trien-3-amine is sourced from PubChem (CID 143782034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).