ethane;N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylpropanethioamide

C13H23NS — CID 153344228

IUPACethane;N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylpropanethioamide
SMILESC=C/C=C(\C=C)CNC(=S)C(C)C.CC
InChIInChI=1S/C11H17NS.C2H6/c1-5-7-10(6-2)8-12-11(13)9(3)4;1-2/h5-7,9H,1-2,8H2,3-4H3,(H,12,13);1-2H3/b10-7+;
InChIKeyOQXQHZZMWXUHNA-HCUGZAAXSA-N
MW225.40 g/mol
LogP3.88
Rot. Bonds5

About ethane;N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylpropanethioamide

ethane;N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylpropanethioamide (PubChem CID 153344228) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is ethane;N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylpropanethioamide.

Molecular Properties

Compound Nameethane;N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylpropanethioamide
PubChem CID153344228
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Nameethane;N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylpropanethioamide
SMILESC=C/C=C(\C=C)CNC(=S)C(C)C.CC
InChIInChI=1S/C11H17NS.C2H6/c1-5-7-10(6-2)8-12-11(13)9(3)4;1-2/h5-7,9H,1-2,8H2,3-4H3,(H,12,13);1-2H3/b10-7+;
InChIKeyOQXQHZZMWXUHNA-HCUGZAAXSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.88
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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Related Compounds

N-but-2-enyl-2,2-dimethylpropanethioamide
CID 123212198
(2E,4Z)-N-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienethioamide
CID 129262502
(2Z,5E,6Z)-5-ethylidene-N,7-dimethyl-4-methylidenedeca-2,6,9-trienethioamide
CID 139323714
4-Methyl-1,2-dihydroazepine-7-thione
CID 143071845
N-[(2E)-2-ethenylpenta-2,4-dienyl]ethanethioamide
CID 143081819
N-methylethanethioamide;(3Z,5Z)-2-methylhepta-1,3,5-triene
CID 143198283
(2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide
CID 143634493
N-(2-methylidenebut-3-enyl)ethanethioamide
CID 144051971
N-[(2E)-2-ethenylpenta-2,4-dienyl]-2,2-dimethylpropanethioamide
CID 144051973
4,5-bis(ethenyl)-2,3-dihydro-1H-pyridine-6-thione;ethane
CID 144249227
(2E)-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-propylmethanethioamide
CID 145170272
ethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide
CID 153344118

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylpropanethioamide?
The IUPAC name of ethane;N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylpropanethioamide (CID 153344228) is ethane;N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylpropanethioamide.
What is the SMILES notation for ethane;N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylpropanethioamide?
The canonical SMILES for ethane;N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylpropanethioamide is C=C/C=C(\C=C)CNC(=S)C(C)C.CC.
What is the InChIKey of ethane;N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylpropanethioamide?
The InChIKey is OQXQHZZMWXUHNA-HCUGZAAXSA-N. The full InChI is InChI=1S/C11H17NS.C2H6/c1-5-7-10(6-2)8-12-11(13)9(3)4;1-2/h5-7,9H,1-2,8H2,3-4H3,(H,12,13);1-2H3/b10-7+;.
What are the key properties of ethane;N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylpropanethioamide?
ethane;N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylpropanethioamide has a molecular weight of 225.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methylpropanethioamide is sourced from PubChem (CID 153344228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).