methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate

C21H23N3O4S — CID 17229908

IUPACmethyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCN(C(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OC)cc1)c1ccccc1
InChIInChI=1S/C21H23N3O4S/c1-3-24(17-7-5-4-6-8-17)20(27)15-9-11-16(12-10-15)22-21(29)23-18(25)13-14-19(26)28-2/h4-12H,3,13-14H2,1-2H3,(H2,22,23,25,29)
InChIKeyPSBMKGOMRCOAFN-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.12
Rot. Bonds7

About methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate

methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 17229908) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID17229908
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Namemethyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCN(C(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OC)cc1)c1ccccc1
InChIInChI=1S/C21H23N3O4S/c1-3-24(17-7-5-4-6-8-17)20(27)15-9-11-16(12-10-15)22-21(29)23-18(25)13-14-19(26)28-2/h4-12H,3,13-14H2,1-2H3,(H2,22,23,25,29)
InChIKeyPSBMKGOMRCOAFN-UHFFFAOYSA-N
XLogP3.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 54791552
N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide
CID 17229872
3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17229944
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17229977
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17229895
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17229931
4-N-ethyl-1-N,4-N-diphenylbenzene-1,4-dicarboxamide
CID 109049216
4-[(2-cyanoacetyl)amino]-N-ethyl-N-phenylbenzamide
CID 168520814
N-ethyl-4-[[2-(ethylamino)acetyl]amino]-N-phenylbenzamide
CID 54820940
N-ethyl-4-[[2-(4-methoxyanilino)acetyl]amino]-N-phenylbenzamide
CID 54812554
ethyl 4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17196510
methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067112

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate (CID 17229908) is methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate is CCN(C(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OC)cc1)c1ccccc1.
What is the InChIKey of methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is PSBMKGOMRCOAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-3-24(17-7-5-4-6-8-17)20(27)15-9-11-16(12-10-15)22-21(29)23-18(25)13-14-19(26)28-2/h4-12H,3,13-14H2,1-2H3,(H2,22,23,25,29).
What are the key properties of methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate?
methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 413.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17229908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).