(E)-3-anilino-3-methylsulfanyl-1-phenylprop-2-ene-1-thione

C16H15NS2 — CID 58613014

IUPAC(E)-3-anilino-3-methylsulfanyl-1-phenylprop-2-ene-1-thione
SMILESCS/C(=C/C(=S)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C16H15NS2/c1-19-16(17-14-10-6-3-7-11-14)12-15(18)13-8-4-2-5-9-13/h2-12,17H,1H3/b16-12+
InChIKeyWDOYRNKGVXMSMF-FOWTUZBSSA-N
MW285.44 g/mol
LogP4.72
Rot. Bonds5

About (E)-3-anilino-3-methylsulfanyl-1-phenylprop-2-ene-1-thione

(E)-3-anilino-3-methylsulfanyl-1-phenylprop-2-ene-1-thione (PubChem CID 58613014) has the molecular formula C16H15NS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is (E)-3-anilino-3-methylsulfanyl-1-phenylprop-2-ene-1-thione.

Molecular Properties

Compound Name(E)-3-anilino-3-methylsulfanyl-1-phenylprop-2-ene-1-thione
PubChem CID58613014
Molecular FormulaC16H15NS2
Molecular Weight285.44 g/mol
Exact Mass285.06
IUPAC Name(E)-3-anilino-3-methylsulfanyl-1-phenylprop-2-ene-1-thione
SMILESCS/C(=C/C(=S)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C16H15NS2/c1-19-16(17-14-10-6-3-7-11-14)12-15(18)13-8-4-2-5-9-13/h2-12,17H,1H3/b16-12+
InChIKeyWDOYRNKGVXMSMF-FOWTUZBSSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 54.72
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-anilino-3-methylsulfanyl-1-phenylprop-2-ene-1-thione?
The IUPAC name of (E)-3-anilino-3-methylsulfanyl-1-phenylprop-2-ene-1-thione (CID 58613014) is (E)-3-anilino-3-methylsulfanyl-1-phenylprop-2-ene-1-thione.
What is the SMILES notation for (E)-3-anilino-3-methylsulfanyl-1-phenylprop-2-ene-1-thione?
The canonical SMILES for (E)-3-anilino-3-methylsulfanyl-1-phenylprop-2-ene-1-thione is CS/C(=C/C(=S)c1ccccc1)Nc1ccccc1.
What is the InChIKey of (E)-3-anilino-3-methylsulfanyl-1-phenylprop-2-ene-1-thione?
The InChIKey is WDOYRNKGVXMSMF-FOWTUZBSSA-N. The full InChI is InChI=1S/C16H15NS2/c1-19-16(17-14-10-6-3-7-11-14)12-15(18)13-8-4-2-5-9-13/h2-12,17H,1H3/b16-12+.
What are the key properties of (E)-3-anilino-3-methylsulfanyl-1-phenylprop-2-ene-1-thione?
(E)-3-anilino-3-methylsulfanyl-1-phenylprop-2-ene-1-thione has a molecular weight of 285.44 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilino-3-methylsulfanyl-1-phenylprop-2-ene-1-thione is sourced from PubChem (CID 58613014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).