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

C19H17ClN4O6S — CID 28688200

IUPAC4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H17ClN4O6S/c20-13-3-1-12(18(26)27)9-14(13)21-19(31)22-17(25)11-2-4-15(16(10-11)24(28)29)23-5-7-30-8-6-23/h1-4,9-10H,5-8H2,(H,26,27)(H2,21,22,25,31)
InChIKeyNDLILXXLTFVUFD-UHFFFAOYSA-N
MW464.89 g/mol
LogP2.91
Rot. Bonds5

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

4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 28688200) has the molecular formula C19H17ClN4O6S and a molecular weight of 464.89 g/mol. Its IUPAC name is 4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
PubChem CID28688200
Molecular FormulaC19H17ClN4O6S
Molecular Weight464.89 g/mol
Exact Mass464.06
IUPAC Name4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H17ClN4O6S/c20-13-3-1-12(18(26)27)9-14(13)21-19(31)22-17(25)11-2-4-15(16(10-11)24(28)29)23-5-7-30-8-6-23/h1-4,9-10H,5-8H2,(H,26,27)(H2,21,22,25,31)
InChIKeyNDLILXXLTFVUFD-UHFFFAOYSA-N
XLogP2.91
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 52.91
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

4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 17103497
3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688204
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2972421
4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089453
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22776604
4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide
CID 2981236
N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113794
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314836
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17336133
4-hydroxy-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid
CID 108730214

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid (CID 28688200) is 4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid is O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is NDLILXXLTFVUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O6S/c20-13-3-1-12(18(26)27)9-14(13)21-19(31)22-17(25)11-2-4-15(16(10-11)24(28)29)23-5-7-30-8-6-23/h1-4,9-10H,5-8H2,(H,26,27)(H2,21,22,25,31).
What are the key properties of 4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 464.89 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 28688200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).