4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide

C20H22N4O4S — CID 17127221

IUPAC4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N4O4S/c1-2-14-3-5-15(6-4-14)19(25)22-20(29)21-16-7-8-17(18(13-16)24(26)27)23-9-11-28-12-10-23/h3-8,13H,2,9-12H2,1H3,(H2,21,22,25,29)
InChIKeySOYFYHPDRDAIGR-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.12
Rot. Bonds5

About 4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide

4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 17127221) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
PubChem CID17127221
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N4O4S/c1-2-14-3-5-15(6-4-14)19(25)22-20(29)21-16-7-8-17(18(13-16)24(26)27)23-9-11-28-12-10-23/h3-8,13H,2,9-12H2,1H3,(H2,21,22,25,29)
InChIKeySOYFYHPDRDAIGR-UHFFFAOYSA-N
XLogP3.12
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22779251
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
N-[(3-acetylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22778793
ethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate
CID 43914650
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17336133
N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17317520
N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113805
4-methoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127079
2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127237
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 54860042
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide (CID 17127221) is 4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide is CCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is SOYFYHPDRDAIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-2-14-3-5-15(6-4-14)19(25)22-20(29)21-16-7-8-17(18(13-16)24(26)27)23-9-11-28-12-10-23/h3-8,13H,2,9-12H2,1H3,(H2,21,22,25,29).
What are the key properties of 4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide?
4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 414.49 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17127221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).