[(Z)-1-(dimethylamino)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] thiocyanate

C13H11F3N2OS — CID 154722816

IUPAC[(Z)-1-(dimethylamino)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] thiocyanate
SMILESCN(C)/C=C(\SC#N)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2OS/c1-18(2)7-11(20-8-17)12(19)9-3-5-10(6-4-9)13(14,15)16/h3-7H,1-2H3/b11-7-
InChIKeyDOKHFPZZRMZLJZ-XFFZJAGNSA-N
MW300.31 g/mol
LogP3.51
Rot. Bonds4

About [(Z)-1-(dimethylamino)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] thiocyanate

[(Z)-1-(dimethylamino)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] thiocyanate (PubChem CID 154722816) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is [(Z)-1-(dimethylamino)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] thiocyanate.

Molecular Properties

Compound Name[(Z)-1-(dimethylamino)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] thiocyanate
PubChem CID154722816
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name[(Z)-1-(dimethylamino)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] thiocyanate
SMILESCN(C)/C=C(\SC#N)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2OS/c1-18(2)7-11(20-8-17)12(19)9-3-5-10(6-4-9)13(14,15)16/h3-7H,1-2H3/b11-7-
InChIKeyDOKHFPZZRMZLJZ-XFFZJAGNSA-N
XLogP3.51
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(dimethylamino)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] thiocyanate?
The IUPAC name of [(Z)-1-(dimethylamino)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] thiocyanate (CID 154722816) is [(Z)-1-(dimethylamino)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] thiocyanate.
What is the SMILES notation for [(Z)-1-(dimethylamino)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] thiocyanate?
The canonical SMILES for [(Z)-1-(dimethylamino)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] thiocyanate is CN(C)/C=C(\SC#N)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(Z)-1-(dimethylamino)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] thiocyanate?
The InChIKey is DOKHFPZZRMZLJZ-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c1-18(2)7-11(20-8-17)12(19)9-3-5-10(6-4-9)13(14,15)16/h3-7H,1-2H3/b11-7-.
What are the key properties of [(Z)-1-(dimethylamino)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] thiocyanate?
[(Z)-1-(dimethylamino)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] thiocyanate has a molecular weight of 300.31 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(dimethylamino)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] thiocyanate is sourced from PubChem (CID 154722816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).