(2Z,4E)-2-[ethyl(methyl)amino]-4-methylhepta-2,4,6-trienoyl isothiocyanate

C12H16N2OS — CID 166646887

IUPAC(2Z,4E)-2-[ethyl(methyl)amino]-4-methylhepta-2,4,6-trienoyl isothiocyanate
SMILESC=C/C=C(C)/C=C(/C(=O)N=C=S)N(C)CC
InChIInChI=1S/C12H16N2OS/c1-5-7-10(3)8-11(14(4)6-2)12(15)13-9-16/h5,7-8H,1,6H2,2-4H3/b10-7+,11-8-
InChIKeyIPRYYPROHFKWJA-WAKDDQPJSA-N
MW236.34 g/mol
LogP2.58
Rot. Bonds5

About (2Z,4E)-2-[ethyl(methyl)amino]-4-methylhepta-2,4,6-trienoyl isothiocyanate

(2Z,4E)-2-[ethyl(methyl)amino]-4-methylhepta-2,4,6-trienoyl isothiocyanate (PubChem CID 166646887) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is (2Z,4E)-2-[ethyl(methyl)amino]-4-methylhepta-2,4,6-trienoyl isothiocyanate.

Molecular Properties

Compound Name(2Z,4E)-2-[ethyl(methyl)amino]-4-methylhepta-2,4,6-trienoyl isothiocyanate
PubChem CID166646887
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name(2Z,4E)-2-[ethyl(methyl)amino]-4-methylhepta-2,4,6-trienoyl isothiocyanate
SMILESC=C/C=C(C)/C=C(/C(=O)N=C=S)N(C)CC
InChIInChI=1S/C12H16N2OS/c1-5-7-10(3)8-11(14(4)6-2)12(15)13-9-16/h5,7-8H,1,6H2,2-4H3/b10-7+,11-8-
InChIKeyIPRYYPROHFKWJA-WAKDDQPJSA-N
XLogP2.58
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (2Z,4E)-2-[ethyl(methyl)amino]-4-methylhepta-2,4,6-trienoyl isothiocyanate?
The IUPAC name of (2Z,4E)-2-[ethyl(methyl)amino]-4-methylhepta-2,4,6-trienoyl isothiocyanate (CID 166646887) is (2Z,4E)-2-[ethyl(methyl)amino]-4-methylhepta-2,4,6-trienoyl isothiocyanate.
What is the SMILES notation for (2Z,4E)-2-[ethyl(methyl)amino]-4-methylhepta-2,4,6-trienoyl isothiocyanate?
The canonical SMILES for (2Z,4E)-2-[ethyl(methyl)amino]-4-methylhepta-2,4,6-trienoyl isothiocyanate is C=C/C=C(C)/C=C(/C(=O)N=C=S)N(C)CC.
What is the InChIKey of (2Z,4E)-2-[ethyl(methyl)amino]-4-methylhepta-2,4,6-trienoyl isothiocyanate?
The InChIKey is IPRYYPROHFKWJA-WAKDDQPJSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-5-7-10(3)8-11(14(4)6-2)12(15)13-9-16/h5,7-8H,1,6H2,2-4H3/b10-7+,11-8-.
What are the key properties of (2Z,4E)-2-[ethyl(methyl)amino]-4-methylhepta-2,4,6-trienoyl isothiocyanate?
(2Z,4E)-2-[ethyl(methyl)amino]-4-methylhepta-2,4,6-trienoyl isothiocyanate has a molecular weight of 236.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-[ethyl(methyl)amino]-4-methylhepta-2,4,6-trienoyl isothiocyanate is sourced from PubChem (CID 166646887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).