3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide

C18H20N2O2S — CID 23933863

IUPAC3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide
SMILESCCOc1ccc(NC(C)=CC(=S)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C18H20N2O2S/c1-3-22-17-10-6-14(7-11-17)19-13(2)12-18(23)20-15-4-8-16(21)9-5-15/h4-12,19,21H,3H2,1-2H3,(H,20,23)
InChIKeyDHOAIOBOSZCNQR-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.55
Rot. Bonds6

About 3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide

3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide (PubChem CID 23933863) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide.

Molecular Properties

Compound Name3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide
PubChem CID23933863
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide
SMILESCCOc1ccc(NC(C)=CC(=S)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C18H20N2O2S/c1-3-22-17-10-6-14(7-11-17)19-13(2)12-18(23)20-15-4-8-16(21)9-5-15/h4-12,19,21H,3H2,1-2H3,(H,20,23)
InChIKeyDHOAIOBOSZCNQR-UHFFFAOYSA-N
XLogP4.55
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 2917325
1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one
CID 799424
(E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide
CID 5336042
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
4-ethoxy-N-(4-hydroxyphenyl)benzamide
CID 13388921
4-ethoxy-N-[(4-hydroxyphenyl)carbamothioyl]benzamide
CID 4948819
CID 87125510
CID 87125510
methyl N-(4-ethoxyphenyl)carbamodithioate
CID 3032585
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
CID 173291202
3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea
CID 23855801

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide?
The IUPAC name of 3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide (CID 23933863) is 3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide.
What is the SMILES notation for 3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide?
The canonical SMILES for 3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide is CCOc1ccc(NC(C)=CC(=S)Nc2ccc(O)cc2)cc1.
What is the InChIKey of 3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide?
The InChIKey is DHOAIOBOSZCNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-3-22-17-10-6-14(7-11-17)19-13(2)12-18(23)20-15-4-8-16(21)9-5-15/h4-12,19,21H,3H2,1-2H3,(H,20,23).
What are the key properties of 3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide?
3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide has a molecular weight of 328.44 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide is sourced from PubChem (CID 23933863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).