(2Z,4E)-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)hexa-2,4-dienethioamide

C9H11F3N2S — CID 167506937

IUPAC(2Z,4E)-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)hexa-2,4-dienethioamide
SMILESC=N/C(=C\C(=C/C)C(F)(F)F)C(=S)NC
InChIInChI=1S/C9H11F3N2S/c1-4-6(9(10,11)12)5-7(13-2)8(15)14-3/h4-5H,2H2,1,3H3,(H,14,15)/b6-4+,7-5-
InChIKeyHVKRIEFOVSSMJF-GUBXDBFYSA-N
MW236.26 g/mol
LogP2.63
Rot. Bonds3

About (2Z,4E)-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)hexa-2,4-dienethioamide

(2Z,4E)-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)hexa-2,4-dienethioamide (PubChem CID 167506937) has the molecular formula C9H11F3N2S and a molecular weight of 236.26 g/mol. Its IUPAC name is (2Z,4E)-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)hexa-2,4-dienethioamide.

Molecular Properties

Compound Name(2Z,4E)-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)hexa-2,4-dienethioamide
PubChem CID167506937
Molecular FormulaC9H11F3N2S
Molecular Weight236.26 g/mol
Exact Mass236.06
IUPAC Name(2Z,4E)-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)hexa-2,4-dienethioamide
SMILESC=N/C(=C\C(=C/C)C(F)(F)F)C(=S)NC
InChIInChI=1S/C9H11F3N2S/c1-4-6(9(10,11)12)5-7(13-2)8(15)14-3/h4-5H,2H2,1,3H3,(H,14,15)/b6-4+,7-5-
InChIKeyHVKRIEFOVSSMJF-GUBXDBFYSA-N
XLogP2.63
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)hexa-2,4-dienethioamide?
The IUPAC name of (2Z,4E)-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)hexa-2,4-dienethioamide (CID 167506937) is (2Z,4E)-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)hexa-2,4-dienethioamide.
What is the SMILES notation for (2Z,4E)-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)hexa-2,4-dienethioamide?
The canonical SMILES for (2Z,4E)-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)hexa-2,4-dienethioamide is C=N/C(=C\C(=C/C)C(F)(F)F)C(=S)NC.
What is the InChIKey of (2Z,4E)-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)hexa-2,4-dienethioamide?
The InChIKey is HVKRIEFOVSSMJF-GUBXDBFYSA-N. The full InChI is InChI=1S/C9H11F3N2S/c1-4-6(9(10,11)12)5-7(13-2)8(15)14-3/h4-5H,2H2,1,3H3,(H,14,15)/b6-4+,7-5-.
What are the key properties of (2Z,4E)-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)hexa-2,4-dienethioamide?
(2Z,4E)-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)hexa-2,4-dienethioamide has a molecular weight of 236.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)hexa-2,4-dienethioamide is sourced from PubChem (CID 167506937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).