1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea

C22H23BrN4O4S — CID 10098145

IUPAC1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea
SMILESCOc1ccccc1/C(Br)=C(\NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1
InChIInChI=1S/C22H23BrN4O4S/c1-31-18-8-4-3-7-17(18)19(23)20(21(28)26-13-5-2-6-14-26)25-22(32)24-15-9-11-16(12-10-15)27(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H2,24,25,32)/b20-19+
InChIKeyDMNHDDDUUKRJRR-FMQUCBEESA-N
MW519.42 g/mol
LogP4.67
Rot. Bonds6

About 1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea

1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea (PubChem CID 10098145) has the molecular formula C22H23BrN4O4S and a molecular weight of 519.42 g/mol. Its IUPAC name is 1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea
PubChem CID10098145
Molecular FormulaC22H23BrN4O4S
Molecular Weight519.42 g/mol
Exact Mass518.06
IUPAC Name1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea
SMILESCOc1ccccc1/C(Br)=C(\NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1
InChIInChI=1S/C22H23BrN4O4S/c1-31-18-8-4-3-7-17(18)19(23)20(21(28)26-13-5-2-6-14-26)25-22(32)24-15-9-11-16(12-10-15)27(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H2,24,25,32)/b20-19+
InChIKeyDMNHDDDUUKRJRR-FMQUCBEESA-N
XLogP4.67
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.42
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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

N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 3002797
N-[(Z)-1-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 56659821
2-methoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168076
N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3002807
2-(2-methoxyphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 3321407
N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 17386361
N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 19653667
2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108512934
N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 3335172
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17199291
2-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2965786
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea (CID 10098145) is 1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea is COc1ccccc1/C(Br)=C(\NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1.
What is the InChIKey of 1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea?
The InChIKey is DMNHDDDUUKRJRR-FMQUCBEESA-N. The full InChI is InChI=1S/C22H23BrN4O4S/c1-31-18-8-4-3-7-17(18)19(23)20(21(28)26-13-5-2-6-14-26)25-22(32)24-15-9-11-16(12-10-15)27(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H2,24,25,32)/b20-19+.
What are the key properties of 1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea?
1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea has a molecular weight of 519.42 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 10098145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).