2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate

C20H19N3O3S — CID 4947179

IUPAC2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate
SMILESN#Cc1ccccc1NC(=S)NC(=O)CCC(=O)OCCc1ccccc1
InChIInChI=1S/C20H19N3O3S/c21-14-16-8-4-5-9-17(16)22-20(27)23-18(24)10-11-19(25)26-13-12-15-6-2-1-3-7-15/h1-9H,10-13H2,(H2,22,23,24,27)
InChIKeyYWUWSXRFIWQMQM-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.94
Rot. Bonds7

About 2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate

2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 4947179) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID4947179
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate
SMILESN#Cc1ccccc1NC(=S)NC(=O)CCC(=O)OCCc1ccccc1
InChIInChI=1S/C20H19N3O3S/c21-14-16-8-4-5-9-17(16)22-20(27)23-18(24)10-11-19(25)26-13-12-15-6-2-1-3-7-15/h1-9H,10-13H2,(H2,22,23,24,27)
InChIKeyYWUWSXRFIWQMQM-UHFFFAOYSA-N
XLogP2.94
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 4947317
2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947329
2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4925458
N-[(2-cyanophenyl)carbamothioyl]butanamide
CID 833253
2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate
CID 4947177
3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934701
2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54777357
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338862
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161
3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934695

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate (CID 4947179) is 2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate is N#Cc1ccccc1NC(=S)NC(=O)CCC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is YWUWSXRFIWQMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c21-14-16-8-4-5-9-17(16)22-20(27)23-18(24)10-11-19(25)26-13-12-15-6-2-1-3-7-15/h1-9H,10-13H2,(H2,22,23,24,27).
What are the key properties of 2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate?
2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 381.46 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4947179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).