2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate

C19H18ClN3O5S — CID 4947175

IUPAC2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN3O5S/c20-15-7-6-14(12-16(15)23(26)27)21-19(29)22-17(24)8-9-18(25)28-11-10-13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H2,21,22,24,29)
InChIKeyQEXMPYUXGRNKAP-UHFFFAOYSA-N
MW435.89 g/mol
LogP3.63
Rot. Bonds8

About 2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate

2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 4947175) has the molecular formula C19H18ClN3O5S and a molecular weight of 435.89 g/mol. Its IUPAC name is 2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID4947175
Molecular FormulaC19H18ClN3O5S
Molecular Weight435.89 g/mol
Exact Mass435.07
IUPAC Name2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN3O5S/c20-15-7-6-14(12-16(15)23(26)27)21-19(29)22-17(24)8-9-18(25)28-11-10-13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H2,21,22,24,29)
InChIKeyQEXMPYUXGRNKAP-UHFFFAOYSA-N
XLogP3.63
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 17338793
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4627861
2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4925458
2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947329
2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate
CID 4947177
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
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 26169286
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17197716
2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17252546

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate (CID 4947175) is 2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate is O=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is QEXMPYUXGRNKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5S/c20-15-7-6-14(12-16(15)23(26)27)21-19(29)22-17(24)8-9-18(25)28-11-10-13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H2,21,22,24,29).
What are the key properties of 2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 435.89 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4947175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).