2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid

C20H20N4O6S — CID 28688347

IUPAC2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESCc1c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cccc1C(=O)O
InChIInChI=1S/C20H20N4O6S/c1-12-14(19(26)27)3-2-4-16(12)21-20(31)22-18(25)15-11-13(24(28)29)5-6-17(15)23-7-9-30-10-8-23/h2-6,11H,7-10H2,1H3,(H,26,27)(H2,21,22,25,31)
InChIKeyYYCSUCZRZXTRNH-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.56
Rot. Bonds5

About 2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid

2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 28688347) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid
PubChem CID28688347
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESCc1c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cccc1C(=O)O
InChIInChI=1S/C20H20N4O6S/c1-12-14(19(26)27)3-2-4-16(12)21-20(31)22-18(25)15-11-13(24(28)29)5-6-17(15)23-7-9-30-10-8-23/h2-6,11H,7-10H2,1H3,(H,26,27)(H2,21,22,25,31)
InChIKeyYYCSUCZRZXTRNH-UHFFFAOYSA-N
XLogP2.56
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778849
N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 17098781
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23096101
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23097995
methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate
CID 17336538
2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28674273
2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid
CID 28674359
2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 23096049
N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 43913817
2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 17103439
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 22780956
2-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid (CID 28688347) is 2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid is Cc1c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is YYCSUCZRZXTRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-12-14(19(26)27)3-2-4-16(12)21-20(31)22-18(25)15-11-13(24(28)29)5-6-17(15)23-7-9-30-10-8-23/h2-6,11H,7-10H2,1H3,(H,26,27)(H2,21,22,25,31).
What are the key properties of 2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid?
2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 444.47 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 28688347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).