(E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide

C17H18N2OS — CID 5336042

IUPAC(E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide
SMILESCOc1ccc(N/C(C)=C/C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C17H18N2OS/c1-13(18-15-8-10-16(20-2)11-9-15)12-17(21)19-14-6-4-3-5-7-14/h3-12,18H,1-2H3,(H,19,21)/b13-12+
InChIKeyZPEOWFKSPVXLPY-OUKQBFOZSA-N
MW298.41 g/mol
LogP4.45
Rot. Bonds5

About (E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide

(E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide (PubChem CID 5336042) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is (E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide
PubChem CID5336042
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name(E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide
SMILESCOc1ccc(N/C(C)=C/C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C17H18N2OS/c1-13(18-15-8-10-16(20-2)11-9-15)12-17(21)19-14-6-4-3-5-7-14/h3-12,18H,1-2H3,(H,19,21)/b13-12+
InChIKeyZPEOWFKSPVXLPY-OUKQBFOZSA-N
XLogP4.45
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-anilino-N-(4-methylphenyl)but-2-enethioamide
CID 71350568
(E)-3-(methylamino)-N-phenylbut-2-enethioamide
CID 13010912
(Z)-3-hydroxy-N-phenylbut-2-enethioamide
CID 137168826
[(E)-2-(4-methoxyanilino)prop-1-enyl]-triphenylphosphanium
CID 101092740
3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide
CID 23933863
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea
CID 116508176
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5408042
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 977756

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide?
The IUPAC name of (E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide (CID 5336042) is (E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide.
What is the SMILES notation for (E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide?
The canonical SMILES for (E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide is COc1ccc(N/C(C)=C/C(=S)Nc2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide?
The InChIKey is ZPEOWFKSPVXLPY-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-13(18-15-8-10-16(20-2)11-9-15)12-17(21)19-14-6-4-3-5-7-14/h3-12,18H,1-2H3,(H,19,21)/b13-12+.
What are the key properties of (E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide?
(E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide has a molecular weight of 298.41 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide is sourced from PubChem (CID 5336042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).