N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide

C19H16F3N5O6S — CID 5089451

IUPACN-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H16F3N5O6S/c20-19(21,22)12-1-2-16(25-3-5-33-6-4-25)15(9-12)23-18(34)24-17(28)11-7-13(26(29)30)10-14(8-11)27(31)32/h1-2,7-10H,3-6H2,(H2,23,24,28,34)
InChIKeyZSEFVRADHIIYNH-UHFFFAOYSA-N
MW499.43 g/mol
LogP3.49
Rot. Bonds5

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

N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide (PubChem CID 5089451) has the molecular formula C19H16F3N5O6S and a molecular weight of 499.43 g/mol. Its IUPAC name is N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
PubChem CID5089451
Molecular FormulaC19H16F3N5O6S
Molecular Weight499.43 g/mol
Exact Mass499.08
IUPAC NameN-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H16F3N5O6S/c20-19(21,22)12-1-2-16(25-3-5-33-6-4-25)15(9-12)23-18(34)24-17(28)11-7-13(26(29)30)10-14(8-11)27(31)32/h1-2,7-10H,3-6H2,(H2,23,24,28,34)
InChIKeyZSEFVRADHIIYNH-UHFFFAOYSA-N
XLogP3.49
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089449
4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride
CID 2940868
N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 851473
4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 2994111
4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17103487
2-chloro-4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 5088986
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990
2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 979258
methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate
CID 17336538
4-chloro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2121780
3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17307915

Frequently Asked Questions

What is the IUPAC name of N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide (CID 5089451) is N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide is O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide?
The InChIKey is ZSEFVRADHIIYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O6S/c20-19(21,22)12-1-2-16(25-3-5-33-6-4-25)15(9-12)23-18(34)24-17(28)11-7-13(26(29)30)10-14(8-11)27(31)32/h1-2,7-10H,3-6H2,(H2,23,24,28,34).
What are the key properties of N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide?
N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide has a molecular weight of 499.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 5089451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).