ethyl 4-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioylamino]-4-oxobutanoate

C22H24N4O5S — CID 4502833

IUPACethyl 4-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C22H24N4O5S/c1-3-31-19(28)13-12-18(27)24-22(32)26-25-20(29)15-8-10-16(11-9-15)23-21(30)17-7-5-4-6-14(17)2/h4-11H,3,12-13H2,1-2H3,(H,23,30)(H,25,29)(H2,24,26,27,32)
InChIKeyWFZDFXYGHFWBTH-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.23
Rot. Bonds7

About ethyl 4-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioylamino]-4-oxobutanoate

ethyl 4-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioylamino]-4-oxobutanoate (PubChem CID 4502833) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 4-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioylamino]-4-oxobutanoate
PubChem CID4502833
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Nameethyl 4-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C22H24N4O5S/c1-3-31-19(28)13-12-18(27)24-22(32)26-25-20(29)15-8-10-16(11-9-15)23-21(30)17-7-5-4-6-14(17)2/h4-11H,3,12-13H2,1-2H3,(H,23,30)(H,25,29)(H2,24,26,27,32)
InChIKeyWFZDFXYGHFWBTH-UHFFFAOYSA-N
XLogP2.23
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 17251680
N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide
CID 17353928
N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 17251791
3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide
CID 4956213
ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate
CID 3270302
ethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17196510
N-(4-carbamothioylphenyl)-2-methylbenzamide
CID 24709642
ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 4946118
N-[4-[[(2-chlorobenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
CID 1145926
N-[4-(ethylcarbamoyl)phenyl]-2-methylbenzamide
CID 17234252
N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 961064
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide
CID 4925761

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioylamino]-4-oxobutanoate (CID 4502833) is ethyl 4-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)c2ccccc2C)cc1.
What is the InChIKey of ethyl 4-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioylamino]-4-oxobutanoate?
The InChIKey is WFZDFXYGHFWBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-3-31-19(28)13-12-18(27)24-22(32)26-25-20(29)15-8-10-16(11-9-15)23-21(30)17-7-5-4-6-14(17)2/h4-11H,3,12-13H2,1-2H3,(H,23,30)(H,25,29)(H2,24,26,27,32).
What are the key properties of ethyl 4-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioylamino]-4-oxobutanoate?
ethyl 4-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioylamino]-4-oxobutanoate has a molecular weight of 456.52 g/mol, XLogP of 2.23, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4502833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).