2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate

C24H29N3O3S — CID 71833542

IUPAC2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccc(C)cc2)cc1
InChIInChI=1S/C24H29N3O3S/c1-4-27(5-2)16-17-30-23(29)20-11-13-21(14-12-20)25-24(31)26-22(28)15-10-19-8-6-18(3)7-9-19/h6-15H,4-5,16-17H2,1-3H3,(H2,25,26,28,31)
InChIKeyFGHPPDDJULEBQJ-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.02
Rot. Bonds9

About 2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate

2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate (PubChem CID 71833542) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate
PubChem CID71833542
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccc(C)cc2)cc1
InChIInChI=1S/C24H29N3O3S/c1-4-27(5-2)16-17-30-23(29)20-11-13-21(14-12-20)25-24(31)26-22(28)15-10-19-8-6-18(3)7-9-19/h6-15H,4-5,16-17H2,1-3H3,(H2,25,26,28,31)
InChIKeyFGHPPDDJULEBQJ-UHFFFAOYSA-N
XLogP4.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1367317
2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
CID 84552548
propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate
CID 2905781
N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 17231503
methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide
CID 17196495
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119
3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 3264075
3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide
CID 4947645

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate (CID 71833542) is 2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccc(C)cc2)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate?
The InChIKey is FGHPPDDJULEBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-4-27(5-2)16-17-30-23(29)20-11-13-21(14-12-20)25-24(31)26-22(28)15-10-19-8-6-18(3)7-9-19/h6-15H,4-5,16-17H2,1-3H3,(H2,25,26,28,31).
What are the key properties of 2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate?
2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate has a molecular weight of 439.58 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate is sourced from PubChem (CID 71833542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).