2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide

C21H24N4O4S — CID 22778849

IUPAC2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
SMILESCc1cc(C)c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C)c1
InChIInChI=1S/C21H24N4O4S/c1-13-10-14(2)19(15(3)11-13)22-21(30)23-20(26)17-12-16(25(27)28)4-5-18(17)24-6-8-29-9-7-24/h4-5,10-12H,6-9H2,1-3H3,(H2,22,23,26,30)
InChIKeyIYLLYZHBLWXSRA-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.48
Rot. Bonds4

About 2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide

2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide (PubChem CID 22778849) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
PubChem CID22778849
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
SMILESCc1cc(C)c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C)c1
InChIInChI=1S/C21H24N4O4S/c1-13-10-14(2)19(15(3)11-13)22-21(30)23-20(26)17-12-16(25(27)28)4-5-18(17)24-6-8-29-9-7-24/h4-5,10-12H,6-9H2,1-3H3,(H2,22,23,26,30)
InChIKeyIYLLYZHBLWXSRA-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': '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

N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23096101
2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688347
methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate
CID 17336538
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23097995
N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 17098781
2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 23096049
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 22780956
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 17334703
N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 43913817
N-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298951
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide (CID 22778849) is 2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide is Cc1cc(C)c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C)c1.
What is the InChIKey of 2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The InChIKey is IYLLYZHBLWXSRA-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)17-12-16(25(27)28)4-5-18(17)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 2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
2-morpholin-4-yl-5-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 2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 22778849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).