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

C19H18ClN3O5S — CID 4925458

IUPAC2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H18ClN3O5S/c20-15-12-14(23(26)27)6-7-16(15)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)
InChIKeyXATAEGGTSOIVJH-UHFFFAOYSA-N
MW435.89 g/mol
LogP3.63
Rot. Bonds8

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

2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 4925458) has the molecular formula C19H18ClN3O5S and a molecular weight of 435.89 g/mol. Its IUPAC name is 2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID4925458
Molecular FormulaC19H18ClN3O5S
Molecular Weight435.89 g/mol
Exact Mass435.07
IUPAC Name2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H18ClN3O5S/c20-15-12-14(23(26)27)6-7-16(15)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)
InChIKeyXATAEGGTSOIVJH-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-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947175
2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947329
2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781625
2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947179
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4945760
propyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4933504
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 1293209
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4925407
3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4934944
ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4945842
2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 4947317

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate (CID 4925458) is 2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate is O=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is XATAEGGTSOIVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5S/c20-15-12-14(23(26)27)6-7-16(15)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-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
2-phenylethyl 4-[(2-chloro-4-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-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4925458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).