ethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide

C14H25NS — CID 153344118

IUPACethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide
SMILESC/C=C\C=C(/C=C\C)CNC(=S)CC.CC
InChIInChI=1S/C12H19NS.C2H6/c1-4-7-9-11(8-5-2)10-13-12(14)6-3;1-2/h4-5,7-9H,6,10H2,1-3H3,(H,13,14);1-2H3/b7-4-,8-5-,11-9+;
InChIKeyIDCFPVUEEAGNLO-SPAPVVPNSA-N
MW239.43 g/mol
LogP4.42
Rot. Bonds5

About ethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide

ethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide (PubChem CID 153344118) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is ethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide.

Molecular Properties

Compound Nameethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide
PubChem CID153344118
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC Nameethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide
SMILESC/C=C\C=C(/C=C\C)CNC(=S)CC.CC
InChIInChI=1S/C12H19NS.C2H6/c1-4-7-9-11(8-5-2)10-13-12(14)6-3;1-2/h4-5,7-9H,6,10H2,1-3H3,(H,13,14);1-2H3/b7-4-,8-5-,11-9+;
InChIKeyIDCFPVUEEAGNLO-SPAPVVPNSA-N
XLogP4.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 54.42
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

(2E,4E)-4-methyl-N-prop-2-enylhexa-2,4-dien-1-amine
CID 139250141
(2E,4E)-6-methyl-N-(2-methylprop-2-enyl)hepta-2,4-dien-1-amine
CID 139250145
(2E)-4-methyl-N-(2-methylprop-2-enyl)penta-2,4-dien-1-amine
CID 139250146
(2E,4E)-4-methyl-N-(2-methylprop-2-enyl)hexa-2,4-dien-1-amine
CID 139250147
(2E,4E)-4,6-dimethyl-N-(2-methylprop-2-enyl)hepta-2,4-dien-1-amine
CID 139250148
N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]ethanethioamide
CID 23574960
N-[[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]ethanethioamide
CID 58633930
5-[[methyl(propyl)amino]methyl]-1H-pyridine-2-thione
CID 59131802
(Z,2E)-N-ethyl-2-ethylidenepent-3-en-1-amine
CID 89174706
(2Z)-4-methyl-N-propylpenta-2,4-dien-1-amine
CID 89209995
(3E,4Z)-4-ethylidene-3-prop-2-enylidenepiperidine-2-thione
CID 89510181
N-(3-methylhepta-3,5-dien-2-yl)methanethioamide
CID 90953180

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide?
The IUPAC name of ethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide (CID 153344118) is ethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide.
What is the SMILES notation for ethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide?
The canonical SMILES for ethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide is C/C=C\C=C(/C=C\C)CNC(=S)CC.CC.
What is the InChIKey of ethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide?
The InChIKey is IDCFPVUEEAGNLO-SPAPVVPNSA-N. The full InChI is InChI=1S/C12H19NS.C2H6/c1-4-7-9-11(8-5-2)10-13-12(14)6-3;1-2/h4-5,7-9H,6,10H2,1-3H3,(H,13,14);1-2H3/b7-4-,8-5-,11-9+;.
What are the key properties of ethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide?
ethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide has a molecular weight of 239.43 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]propanethioamide is sourced from PubChem (CID 153344118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).