N-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide

C23H26N4O4S — CID 4561664

IUPACN-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)NNC(=O)CCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C23H26N4O4S/c1-15-8-10-18(16(2)14-15)24-20(28)12-13-22(30)26-27-23(32)25-21(29)11-9-17-6-4-5-7-19(17)31-3/h4-11,14H,12-13H2,1-3H3,(H,24,28)(H,26,30)(H2,25,27,29,32)
InChIKeyFSNAUZGQYJIZSS-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.77
Rot. Bonds7

About N-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide

N-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide (PubChem CID 4561664) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide
PubChem CID4561664
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)NNC(=O)CCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C23H26N4O4S/c1-15-8-10-18(16(2)14-15)24-20(28)12-13-22(30)26-27-23(32)25-21(29)11-9-17-6-4-5-7-19(17)31-3/h4-11,14H,12-13H2,1-3H3,(H,24,28)(H,26,30)(H2,25,27,29,32)
InChIKeyFSNAUZGQYJIZSS-UHFFFAOYSA-N
XLogP2.77
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 54784468
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4529406
(E)-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17344022
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3546274
(E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
CID 6279686
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3457464
(E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 6134653
(E)-N-(2-hydroxy-4-methylphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2688131
N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-fluorobenzamide
CID 5088528
(E)-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide
CID 78771977
4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
CID 4510028
N-(2-bromo-4-methylphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 4199464

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide (CID 4561664) is N-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide is COc1ccccc1C=CC(=O)NC(=S)NNC(=O)CCC(=O)Nc1ccc(C)cc1C.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide?
The InChIKey is FSNAUZGQYJIZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-15-8-10-18(16(2)14-15)24-20(28)12-13-22(30)26-27-23(32)25-21(29)11-9-17-6-4-5-7-19(17)31-3/h4-11,14H,12-13H2,1-3H3,(H,24,28)(H,26,30)(H2,25,27,29,32).
What are the key properties of N-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide?
N-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide has a molecular weight of 454.55 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide is sourced from PubChem (CID 4561664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).