(2E,4E)-5-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylhepta-2,4-dien-2-amine

C13H20N2S — CID 144837564

IUPAC(2E,4E)-5-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylhepta-2,4-dien-2-amine
SMILESC=C(N)/C=C\C(=C)S/C(=C/C=C(\C)N)CC
InChIInChI=1S/C13H20N2S/c1-5-13(9-7-11(3)15)16-12(4)8-6-10(2)14/h6-9H,2,4-5,14-15H2,1,3H3/b8-6-,11-7+,13-9+
InChIKeyBEXSPHIYRPPSIE-VBOMAUCRSA-N
MW236.38 g/mol
LogP3.42
Rot. Bonds6

About (2E,4E)-5-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylhepta-2,4-dien-2-amine

(2E,4E)-5-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylhepta-2,4-dien-2-amine (PubChem CID 144837564) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is (2E,4E)-5-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylhepta-2,4-dien-2-amine.

Molecular Properties

Compound Name(2E,4E)-5-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylhepta-2,4-dien-2-amine
PubChem CID144837564
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name(2E,4E)-5-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylhepta-2,4-dien-2-amine
SMILESC=C(N)/C=C\C(=C)S/C(=C/C=C(\C)N)CC
InChIInChI=1S/C13H20N2S/c1-5-13(9-7-11(3)15)16-12(4)8-6-10(2)14/h6-9H,2,4-5,14-15H2,1,3H3/b8-6-,11-7+,13-9+
InChIKeyBEXSPHIYRPPSIE-VBOMAUCRSA-N
XLogP3.42
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
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 (2E,4E)-5-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylhepta-2,4-dien-2-amine?
The IUPAC name of (2E,4E)-5-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylhepta-2,4-dien-2-amine (CID 144837564) is (2E,4E)-5-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylhepta-2,4-dien-2-amine.
What is the SMILES notation for (2E,4E)-5-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylhepta-2,4-dien-2-amine?
The canonical SMILES for (2E,4E)-5-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylhepta-2,4-dien-2-amine is C=C(N)/C=C\C(=C)S/C(=C/C=C(\C)N)CC.
What is the InChIKey of (2E,4E)-5-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylhepta-2,4-dien-2-amine?
The InChIKey is BEXSPHIYRPPSIE-VBOMAUCRSA-N. The full InChI is InChI=1S/C13H20N2S/c1-5-13(9-7-11(3)15)16-12(4)8-6-10(2)14/h6-9H,2,4-5,14-15H2,1,3H3/b8-6-,11-7+,13-9+.
What are the key properties of (2E,4E)-5-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylhepta-2,4-dien-2-amine?
(2E,4E)-5-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylhepta-2,4-dien-2-amine has a molecular weight of 236.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]sulfanylhepta-2,4-dien-2-amine is sourced from PubChem (CID 144837564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).