N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide

C8H11NS — CID 142113151

IUPACN-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide
SMILESC=C/C=C\C=C\NC(C)=S
InChIInChI=1S/C8H11NS/c1-3-4-5-6-7-9-8(2)10/h3-7H,1H2,2H3,(H,9,10)/b5-4-,7-6+
InChIKeyZLHAFTREVPKGPH-SCFJQAPRSA-N
MW153.25 g/mol
LogP2.18
Rot. Bonds3

About N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide

N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide (PubChem CID 142113151) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide.

Molecular Properties

Compound NameN-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide
PubChem CID142113151
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC NameN-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide
SMILESC=C/C=C\C=C\NC(C)=S
InChIInChI=1S/C8H11NS/c1-3-4-5-6-7-9-8(2)10/h3-7H,1H2,2H3,(H,9,10)/b5-4-,7-6+
InChIKeyZLHAFTREVPKGPH-SCFJQAPRSA-N
XLogP2.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide?
The IUPAC name of N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide (CID 142113151) is N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide.
What is the SMILES notation for N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide?
The canonical SMILES for N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide is C=C/C=C\C=C\NC(C)=S.
What is the InChIKey of N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide?
The InChIKey is ZLHAFTREVPKGPH-SCFJQAPRSA-N. The full InChI is InChI=1S/C8H11NS/c1-3-4-5-6-7-9-8(2)10/h3-7H,1H2,2H3,(H,9,10)/b5-4-,7-6+.
What are the key properties of N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide?
N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide has a molecular weight of 153.25 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide is sourced from PubChem (CID 142113151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).