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

C10H17NS — CID 142113150

IUPACethane;N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide
SMILESC=C/C=C\C=C\NC(C)=S.CC
InChIInChI=1S/C8H11NS.C2H6/c1-3-4-5-6-7-9-8(2)10;1-2/h3-7H,1H2,2H3,(H,9,10);1-2H3/b5-4-,7-6+;
InChIKeyHFTZZKVMMQUNMN-YLKXMWBMSA-N
MW183.32 g/mol
LogP3.21
Rot. Bonds3

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

ethane;N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide (PubChem CID 142113150) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is ethane;N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide.

Molecular Properties

Compound Nameethane;N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide
PubChem CID142113150
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Nameethane;N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide
SMILESC=C/C=C\C=C\NC(C)=S.CC
InChIInChI=1S/C8H11NS.C2H6/c1-3-4-5-6-7-9-8(2)10;1-2/h3-7H,1H2,2H3,(H,9,10);1-2H3/b5-4-,7-6+;
InChIKeyHFTZZKVMMQUNMN-YLKXMWBMSA-N
XLogP3.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 53.21
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 ethane;N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide?
The IUPAC name of ethane;N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide (CID 142113150) is ethane;N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide.
What is the SMILES notation for ethane;N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide?
The canonical SMILES for ethane;N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide is C=C/C=C\C=C\NC(C)=S.CC.
What is the InChIKey of ethane;N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide?
The InChIKey is HFTZZKVMMQUNMN-YLKXMWBMSA-N. The full InChI is InChI=1S/C8H11NS.C2H6/c1-3-4-5-6-7-9-8(2)10;1-2/h3-7H,1H2,2H3,(H,9,10);1-2H3/b5-4-,7-6+;.
What are the key properties of ethane;N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide?
ethane;N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide has a molecular weight of 183.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1E,3Z)-hexa-1,3,5-trienyl]ethanethioamide is sourced from PubChem (CID 142113150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).