(E)-3-(methylamino)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-ene-1-thione

C17H17NS2 — CID 11130337

IUPAC(E)-3-(methylamino)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-ene-1-thione
SMILESCN/C(=C\C(=S)c1ccccc1)Sc1ccc(C)cc1
InChIInChI=1S/C17H17NS2/c1-13-8-10-15(11-9-13)20-17(18-2)12-16(19)14-6-4-3-5-7-14/h3-12,18H,1-2H3/b17-12+
InChIKeyDHDGNQGXWXGLPR-SFQUDFHCSA-N
MW299.46 g/mol
LogP4.57
Rot. Bonds5

About (E)-3-(methylamino)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-ene-1-thione

(E)-3-(methylamino)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-ene-1-thione (PubChem CID 11130337) has the molecular formula C17H17NS2 and a molecular weight of 299.46 g/mol. Its IUPAC name is (E)-3-(methylamino)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-ene-1-thione.

Molecular Properties

Compound Name(E)-3-(methylamino)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-ene-1-thione
PubChem CID11130337
Molecular FormulaC17H17NS2
Molecular Weight299.46 g/mol
Exact Mass299.08
IUPAC Name(E)-3-(methylamino)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-ene-1-thione
SMILESCN/C(=C\C(=S)c1ccccc1)Sc1ccc(C)cc1
InChIInChI=1S/C17H17NS2/c1-13-8-10-15(11-9-13)20-17(18-2)12-16(19)14-6-4-3-5-7-14/h3-12,18H,1-2H3/b17-12+
InChIKeyDHDGNQGXWXGLPR-SFQUDFHCSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.57
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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Related Compounds

(E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione
CID 11808713
(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid
CID 5385343
(4-methylphenyl)sulfanyl-[(E)-2-phenylethenyl]sulfanylmethanethione
CID 10685805
3-(ethylamino)-1-phenyl-3-propylsulfanylprop-2-ene-1-thione
CID 10864850
(E)-1-(3-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-ene-1-thione
CID 11821252
3-(hydroxyamino)-1-phenylbut-2-ene-1-thione
CID 87477009
4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one
CID 3570696
benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione
CID 11289291
N,4-dimethylbenzamide;ethane;toluene
CID 143677670
(E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one
CID 122386644
(E)-N-methyl-2-(4-methylphenyl)sulfonyl-1-phenylethenamine
CID 24972823
1-[(E)-1,2-dibromo-2-phenylethenyl]-4-methylbenzene
CID 101391865

Frequently Asked Questions

What is the IUPAC name of (E)-3-(methylamino)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-ene-1-thione?
The IUPAC name of (E)-3-(methylamino)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-ene-1-thione (CID 11130337) is (E)-3-(methylamino)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-ene-1-thione.
What is the SMILES notation for (E)-3-(methylamino)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-ene-1-thione?
The canonical SMILES for (E)-3-(methylamino)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-ene-1-thione is CN/C(=C\C(=S)c1ccccc1)Sc1ccc(C)cc1.
What is the InChIKey of (E)-3-(methylamino)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-ene-1-thione?
The InChIKey is DHDGNQGXWXGLPR-SFQUDFHCSA-N. The full InChI is InChI=1S/C17H17NS2/c1-13-8-10-15(11-9-13)20-17(18-2)12-16(19)14-6-4-3-5-7-14/h3-12,18H,1-2H3/b17-12+.
What are the key properties of (E)-3-(methylamino)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-ene-1-thione?
(E)-3-(methylamino)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-ene-1-thione has a molecular weight of 299.46 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(methylamino)-3-(4-methylphenyl)sulfanyl-1-phenylprop-2-ene-1-thione is sourced from PubChem (CID 11130337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).