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

C20H20N4O6S — CID 17103497

IUPAC4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O6S/c1-12-2-3-14(19(26)27)10-15(12)21-20(31)22-18(25)13-4-5-16(17(11-13)24(28)29)23-6-8-30-9-7-23/h2-5,10-11H,6-9H2,1H3,(H,26,27)(H2,21,22,25,31)
InChIKeyZHAMSEDDDFSXAS-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.56
Rot. Bonds5

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

4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 17103497) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
PubChem CID17103497
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O6S/c1-12-2-3-14(19(26)27)10-15(12)21-20(31)22-18(25)13-4-5-16(17(11-13)24(28)29)23-6-8-30-9-7-23/h2-5,10-11H,6-9H2,1H3,(H,26,27)(H2,21,22,25,31)
InChIKeyZHAMSEDDDFSXAS-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': '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-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113794
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22776604
3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688204
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17336133
4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089449
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116130
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22779251
N-[(3-acetylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22778793

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid (CID 17103497) is 4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is ZHAMSEDDDFSXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-12-2-3-14(19(26)27)10-15(12)21-20(31)22-18(25)13-4-5-16(17(11-13)24(28)29)23-6-8-30-9-7-23/h2-5,10-11H,6-9H2,1H3,(H,26,27)(H2,21,22,25,31).
What are the key properties of 4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid?
4-methyl-3-[(4-morpholin-4-yl-3-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 4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 17103497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).