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

C19H16ClF3N4O4S — CID 5089453

IUPAC4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16ClF3N4O4S/c20-13-3-1-11(9-16(13)27(29)30)17(28)25-18(32)24-14-10-12(19(21,22)23)2-4-15(14)26-5-7-31-8-6-26/h1-4,9-10H,5-8H2,(H2,24,25,28,32)
InChIKeyGJJNJCRMGNHFKI-UHFFFAOYSA-N
MW488.88 g/mol
LogP4.23
Rot. Bonds4

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

4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide (PubChem CID 5089453) has the molecular formula C19H16ClF3N4O4S and a molecular weight of 488.88 g/mol. Its IUPAC name is 4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
PubChem CID5089453
Molecular FormulaC19H16ClF3N4O4S
Molecular Weight488.88 g/mol
Exact Mass488.05
IUPAC Name4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16ClF3N4O4S/c20-13-3-1-11(9-16(13)27(29)30)17(28)25-18(32)24-14-10-12(19(21,22)23)2-4-15(14)26-5-7-31-8-6-26/h1-4,9-10H,5-8H2,(H2,24,25,28,32)
InChIKeyGJJNJCRMGNHFKI-UHFFFAOYSA-N
XLogP4.23
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.88
LogP ≤ 54.23
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-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089449
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-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200
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
3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17307915
3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688204
2-chloro-4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 5088986
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2972421
N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 851473
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide (CID 5089453) is 4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide is O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide?
The InChIKey is GJJNJCRMGNHFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O4S/c20-13-3-1-11(9-16(13)27(29)30)17(28)25-18(32)24-14-10-12(19(21,22)23)2-4-15(14)26-5-7-31-8-6-26/h1-4,9-10H,5-8H2,(H2,24,25,28,32).
What are the key properties of 4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide?
4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide has a molecular weight of 488.88 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 5089453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).