4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide

C21H24N4O4S — CID 22778841

IUPAC4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
SMILESCc1cc(C)c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C21H24N4O4S/c1-13-10-14(2)19(15(3)11-13)22-21(30)23-20(26)16-4-5-17(18(12-16)25(27)28)24-6-8-29-9-7-24/h4-5,10-12H,6-9H2,1-3H3,(H2,22,23,26,30)
InChIKeyRWIPWINRTWJHIL-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.48
Rot. Bonds4

About 4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide

4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide (PubChem CID 22778841) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
PubChem CID22778841
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
SMILESCc1cc(C)c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C21H24N4O4S/c1-13-10-14(2)19(15(3)11-13)22-21(30)23-20(26)16-4-5-17(18(12-16)25(27)28)24-6-8-29-9-7-24/h4-5,10-12H,6-9H2,1-3H3,(H2,22,23,26,30)
InChIKeyRWIPWINRTWJHIL-UHFFFAOYSA-N
XLogP3.48
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22776604
N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113794
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17336133
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778849
4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200
N-[(3-acetylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22778793
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
4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089449

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide (CID 22778841) is 4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide is Cc1cc(C)c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The InChIKey is RWIPWINRTWJHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-13-10-14(2)19(15(3)11-13)22-21(30)23-20(26)16-4-5-17(18(12-16)25(27)28)24-6-8-29-9-7-24/h4-5,10-12H,6-9H2,1-3H3,(H2,22,23,26,30).
What are the key properties of 4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide has a molecular weight of 428.51 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 22778841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).