4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide

C20H19F3N4O4S — CID 5089449

IUPAC4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19F3N4O4S/c1-12-2-3-13(10-17(12)27(29)30)18(28)25-19(32)24-15-11-14(20(21,22)23)4-5-16(15)26-6-8-31-9-7-26/h2-5,10-11H,6-9H2,1H3,(H2,24,25,28,32)
InChIKeyODIWESGVCSPACX-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.89
Rot. Bonds4

About 4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide

4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide (PubChem CID 5089449) has the molecular formula C20H19F3N4O4S and a molecular weight of 468.46 g/mol. Its IUPAC name is 4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
PubChem CID5089449
Molecular FormulaC20H19F3N4O4S
Molecular Weight468.46 g/mol
Exact Mass468.11
IUPAC Name4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19F3N4O4S/c1-12-2-3-13(10-17(12)27(29)30)18(28)25-19(32)24-15-11-14(20(21,22)23)4-5-16(15)26-6-8-31-9-7-26/h2-5,10-11H,6-9H2,1H3,(H2,24,25,28,32)
InChIKeyODIWESGVCSPACX-UHFFFAOYSA-N
XLogP3.89
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.89
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-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089453
N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 5089451
4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 2994111
4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 17103497
4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17103487
4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride
CID 2940868
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841
N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 851473
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
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide (CID 5089449) is 4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide is Cc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide?
The InChIKey is ODIWESGVCSPACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4S/c1-12-2-3-13(10-17(12)27(29)30)18(28)25-19(32)24-15-11-14(20(21,22)23)4-5-16(15)26-6-8-31-9-7-26/h2-5,10-11H,6-9H2,1H3,(H2,24,25,28,32).
What are the key properties of 4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide?
4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide has a molecular weight of 468.46 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 5089449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).