propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate

C22H25N3O4S — CID 17252544

IUPACpropyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C22H25N3O4S/c1-3-13-29-20(27)12-11-19(26)25-22(30)24-18-9-7-17(8-10-18)23-21(28)16-6-4-5-15(2)14-16/h4-10,14H,3,11-13H2,1-2H3,(H,23,28)(H2,24,25,26,30)
InChIKeyQXJMBUCEOSKQLY-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.79
Rot. Bonds8

About propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate

propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 17252544) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID17252544
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Namepropyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C22H25N3O4S/c1-3-13-29-20(27)12-11-19(26)25-22(30)24-18-9-7-17(8-10-18)23-21(28)16-6-4-5-15(2)14-16/h4-10,14H,3,11-13H2,1-2H3,(H,23,28)(H2,24,25,26,30)
InChIKeyQXJMBUCEOSKQLY-UHFFFAOYSA-N
XLogP3.79
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 26164992
2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17252546
propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17233246
propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4933456
propyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17232100
propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17195372
3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
CID 54789343
ethyl 3-[4-[(3-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 17252370
2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17234537
propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4950056
2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338781
propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 46760847

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate (CID 17252544) is propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate is CCCOC(=O)CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is QXJMBUCEOSKQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-3-13-29-20(27)12-11-19(26)25-22(30)24-18-9-7-17(8-10-18)23-21(28)16-6-4-5-15(2)14-16/h4-10,14H,3,11-13H2,1-2H3,(H,23,28)(H2,24,25,26,30).
What are the key properties of propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate?
propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 427.53 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17252544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).