(E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione

C17H17NS2 — CID 11808713

IUPAC(E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione
SMILESCCN/C(=C\C(=S)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H17NS2/c1-2-18-17(20-15-11-7-4-8-12-15)13-16(19)14-9-5-3-6-10-14/h3-13,18H,2H2,1H3/b17-13+
InChIKeyJNMVJNRRTWKNKS-GHRIWEEISA-N
MW299.46 g/mol
LogP4.65
Rot. Bonds6

About (E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione

(E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione (PubChem CID 11808713) has the molecular formula C17H17NS2 and a molecular weight of 299.46 g/mol. Its IUPAC name is (E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione.

Molecular Properties

Compound Name(E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione
PubChem CID11808713
Molecular FormulaC17H17NS2
Molecular Weight299.46 g/mol
Exact Mass299.08
IUPAC Name(E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione
SMILESCCN/C(=C\C(=S)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H17NS2/c1-2-18-17(20-15-11-7-4-8-12-15)13-16(19)14-9-5-3-6-10-14/h3-13,18H,2H2,1H3/b17-13+
InChIKeyJNMVJNRRTWKNKS-GHRIWEEISA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione?
The IUPAC name of (E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione (CID 11808713) is (E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione.
What is the SMILES notation for (E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione?
The canonical SMILES for (E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione is CCN/C(=C\C(=S)c1ccccc1)Sc1ccccc1.
What is the InChIKey of (E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione?
The InChIKey is JNMVJNRRTWKNKS-GHRIWEEISA-N. The full InChI is InChI=1S/C17H17NS2/c1-2-18-17(20-15-11-7-4-8-12-15)13-16(19)14-9-5-3-6-10-14/h3-13,18H,2H2,1H3/b17-13+.
What are the key properties of (E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione?
(E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione has a molecular weight of 299.46 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione is sourced from PubChem (CID 11808713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).