4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid

C19H18N4O6S — CID 22779209

IUPAC4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H18N4O6S/c24-17(21-19(30)20-14-4-1-12(2-5-14)18(25)26)13-3-6-15(16(11-13)23(27)28)22-7-9-29-10-8-22/h1-6,11H,7-10H2,(H,25,26)(H2,20,21,24,30)
InChIKeyZENYLMDRVOOBNM-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.26
Rot. Bonds5

About 4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid

4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 22779209) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is 4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
PubChem CID22779209
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC Name4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H18N4O6S/c24-17(21-19(30)20-14-4-1-12(2-5-14)18(25)26)13-3-6-15(16(11-13)23(27)28)22-7-9-29-10-8-22/h1-6,11H,7-10H2,(H,25,26)(H2,20,21,24,30)
InChIKeyZENYLMDRVOOBNM-UHFFFAOYSA-N
XLogP2.26
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200
4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 17103497
N-[(3-acetylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22778793
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17336133
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099
4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid
CID 28688208
4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17103487
N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17317520
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 54860042
4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127221

Frequently Asked Questions

What is the IUPAC name of 4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid (CID 22779209) is 4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid is O=C(O)c1ccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is ZENYLMDRVOOBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S/c24-17(21-19(30)20-14-4-1-12(2-5-14)18(25)26)13-3-6-15(16(11-13)23(27)28)22-7-9-29-10-8-22/h1-6,11H,7-10H2,(H,25,26)(H2,20,21,24,30).
What are the key properties of 4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 430.44 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 22779209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).