4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C19H17F3N4O4S — CID 17103487

IUPAC4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17F3N4O4S/c20-19(21,22)13-2-1-3-14(11-13)23-18(31)24-17(27)12-4-5-15(16(10-12)26(28)29)25-6-8-30-9-7-25/h1-5,10-11H,6-9H2,(H2,23,24,27,31)
InChIKeyVAEYBHCNFUAETM-UHFFFAOYSA-N
MW454.43 g/mol
LogP3.58
Rot. Bonds4

About 4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide

4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 17103487) has the molecular formula C19H17F3N4O4S and a molecular weight of 454.43 g/mol. Its IUPAC name is 4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID17103487
Molecular FormulaC19H17F3N4O4S
Molecular Weight454.43 g/mol
Exact Mass454.09
IUPAC Name4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17F3N4O4S/c20-19(21,22)13-2-1-3-14(11-13)23-18(31)24-17(27)12-4-5-15(16(10-12)26(28)29)25-6-8-30-9-7-25/h1-5,10-11H,6-9H2,(H2,23,24,27,31)
InChIKeyVAEYBHCNFUAETM-UHFFFAOYSA-N
XLogP3.58
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 53.58
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

N-[(3-acetylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22778793
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 54860042
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314836
N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2977784
4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2948444
4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089449
4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089453
4-methyl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 18823000
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 2994111
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17336133

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 17103487) is 4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is VAEYBHCNFUAETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4S/c20-19(21,22)13-2-1-3-14(11-13)23-18(31)24-17(27)12-4-5-15(16(10-12)26(28)29)25-6-8-30-9-7-25/h1-5,10-11H,6-9H2,(H2,23,24,27,31).
What are the key properties of 4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 454.43 g/mol, XLogP of 3.58, 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-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17103487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).