(E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide

C24H30N2O4S — CID 46762691

IUPAC(E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCCCOc1ccc(CNC(=S)NC(=O)/C=C/c2ccc(OCC)cc2)cc1OC
InChIInChI=1S/C24H30N2O4S/c1-4-6-15-30-21-13-9-19(16-22(21)28-3)17-25-24(31)26-23(27)14-10-18-7-11-20(12-8-18)29-5-2/h7-14,16H,4-6,15,17H2,1-3H3,(H2,25,26,27,31)/b14-10+
InChIKeyJPRAYLQEXATSNH-GXDHUFHOSA-N
MW442.58 g/mol
LogP4.48
Rot. Bonds11

About (E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide

(E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 46762691) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is (E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
PubChem CID46762691
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name(E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCCCOc1ccc(CNC(=S)NC(=O)/C=C/c2ccc(OCC)cc2)cc1OC
InChIInChI=1S/C24H30N2O4S/c1-4-6-15-30-21-13-9-19(16-22(21)28-3)17-25-24(31)26-23(27)14-10-18-7-11-20(12-8-18)29-5-2/h7-14,16H,4-6,15,17H2,1-3H3,(H2,25,26,27,31)/b14-10+
InChIKeyJPRAYLQEXATSNH-GXDHUFHOSA-N
XLogP4.48
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-methoxyphenyl)-N-[(3-methoxy-4-propoxyphenyl)methyl]prop-2-enamide
CID 54776580
(E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide
CID 46762120
(E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide
CID 17227320
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide
CID 54777257
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791036
(E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
CID 17227449
(E)-N-[(3-ethoxyphenyl)methyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 98812303
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea
CID 46762437
(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1380290
N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide
CID 46762566
(E)-3-(4-butoxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 52892563

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide (CID 46762691) is (E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide is CCCCOc1ccc(CNC(=S)NC(=O)/C=C/c2ccc(OCC)cc2)cc1OC.
What is the InChIKey of (E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is JPRAYLQEXATSNH-GXDHUFHOSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-4-6-15-30-21-13-9-19(16-22(21)28-3)17-25-24(31)26-23(27)14-10-18-7-11-20(12-8-18)29-5-2/h7-14,16H,4-6,15,17H2,1-3H3,(H2,25,26,27,31)/b14-10+.
What are the key properties of (E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?
(E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 442.58 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 46762691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).