(E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methylsulfanylprop-2-ene-1-thione

C18H19NO2S2 — CID 11348532

IUPAC(E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methylsulfanylprop-2-ene-1-thione
SMILESCOc1ccc(N/C(=C\C(=S)c2ccc(OC)cc2)SC)cc1
InChIInChI=1S/C18H19NO2S2/c1-20-15-8-4-13(5-9-15)17(22)12-18(23-3)19-14-6-10-16(21-2)11-7-14/h4-12,19H,1-3H3/b18-12+
InChIKeyOVCSAWHWBSZKMM-LDADJPATSA-N
MW345.49 g/mol
LogP4.74
Rot. Bonds7

About (E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methylsulfanylprop-2-ene-1-thione

(E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methylsulfanylprop-2-ene-1-thione (PubChem CID 11348532) has the molecular formula C18H19NO2S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methylsulfanylprop-2-ene-1-thione.

Molecular Properties

Compound Name(E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methylsulfanylprop-2-ene-1-thione
PubChem CID11348532
Molecular FormulaC18H19NO2S2
Molecular Weight345.49 g/mol
Exact Mass345.09
IUPAC Name(E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methylsulfanylprop-2-ene-1-thione
SMILESCOc1ccc(N/C(=C\C(=S)c2ccc(OC)cc2)SC)cc1
InChIInChI=1S/C18H19NO2S2/c1-20-15-8-4-13(5-9-15)17(22)12-18(23-3)19-14-6-10-16(21-2)11-7-14/h4-12,19H,1-3H3/b18-12+
InChIKeyOVCSAWHWBSZKMM-LDADJPATSA-N
XLogP4.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl (Z)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)prop-2-enoate
CID 12660151
N,4-dimethoxyaniline
CID 23340556
N-(4-methoxyphenyl)-2-oxopropanethioamide
CID 15191748
(E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide
CID 5336042
1,3-bis(4-methoxyphenyl)urea
CID 139045428
4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide
CID 71385643
1,2,3-tris(4-methoxyphenyl)guanidine
CID 12737122
4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide
CID 12778974
2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
CID 2724612
N,4-bis(4-methoxyphenyl)-2,4-dioxobutanamide
CID 6424832
1-(4-methoxyphenyl)-3-[3-[[3-(4-methoxyphenyl)-3-sulfanylideneprop-1-enyl]amino]propylamino]prop-2-ene-1-thione
CID 15552996
1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea
CID 12969522

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methylsulfanylprop-2-ene-1-thione?
The IUPAC name of (E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methylsulfanylprop-2-ene-1-thione (CID 11348532) is (E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methylsulfanylprop-2-ene-1-thione.
What is the SMILES notation for (E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methylsulfanylprop-2-ene-1-thione?
The canonical SMILES for (E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methylsulfanylprop-2-ene-1-thione is COc1ccc(N/C(=C\C(=S)c2ccc(OC)cc2)SC)cc1.
What is the InChIKey of (E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methylsulfanylprop-2-ene-1-thione?
The InChIKey is OVCSAWHWBSZKMM-LDADJPATSA-N. The full InChI is InChI=1S/C18H19NO2S2/c1-20-15-8-4-13(5-9-15)17(22)12-18(23-3)19-14-6-10-16(21-2)11-7-14/h4-12,19H,1-3H3/b18-12+.
What are the key properties of (E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methylsulfanylprop-2-ene-1-thione?
(E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methylsulfanylprop-2-ene-1-thione has a molecular weight of 345.49 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methylsulfanylprop-2-ene-1-thione is sourced from PubChem (CID 11348532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).