2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate

C19H18Cl2N2O3S — CID 4947329

IUPAC2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H18Cl2N2O3S/c20-14-6-7-15(21)16(12-14)22-19(27)23-17(24)8-9-18(25)26-11-10-13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H2,22,23,24,27)
InChIKeyIWVICIQCLASOHB-UHFFFAOYSA-N
MW425.34 g/mol
LogP4.37
Rot. Bonds7

About 2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate

2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 4947329) has the molecular formula C19H18Cl2N2O3S and a molecular weight of 425.34 g/mol. Its IUPAC name is 2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID4947329
Molecular FormulaC19H18Cl2N2O3S
Molecular Weight425.34 g/mol
Exact Mass424.04
IUPAC Name2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H18Cl2N2O3S/c20-14-6-7-15(21)16(12-14)22-19(27)23-17(24)8-9-18(25)26-11-10-13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H2,22,23,24,27)
InChIKeyIWVICIQCLASOHB-UHFFFAOYSA-N
XLogP4.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate
CID 4946830
3-phenylpropyl 4-(2,5-dichloroanilino)-4-oxobutanoate
CID 4934382
2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate
CID 46762743
2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4925458
2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947175
N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956935
2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947179
2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 4947317
3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934701
1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 17371965
2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54777357
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate (CID 4947329) is 2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate is O=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is IWVICIQCLASOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3S/c20-14-6-7-15(21)16(12-14)22-19(27)23-17(24)8-9-18(25)26-11-10-13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H2,22,23,24,27).
What are the key properties of 2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate?
2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 425.34 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4947329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).