4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide

C19H19F3N4O2S — CID 18416442

IUPAC4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)Nc2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H19F3N4O2S/c20-19(21,22)13-9-15(11-16(10-13)26-5-7-28-8-6-26)25-18(29)24-14-3-1-12(2-4-14)17(23)27/h1-4,9-11H,5-8H2,(H2,23,27)(H2,24,25,29)
InChIKeyHYIQZMJFCCITTL-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.45
Rot. Bonds4

About 4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide

4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide (PubChem CID 18416442) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is 4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide.

Molecular Properties

Compound Name4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide
PubChem CID18416442
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Name4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)Nc2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H19F3N4O2S/c20-19(21,22)13-9-15(11-16(10-13)26-5-7-28-8-6-26)25-18(29)24-14-3-1-12(2-4-14)17(23)27/h1-4,9-11H,5-8H2,(H2,23,27)(H2,24,25,29)
InChIKeyHYIQZMJFCCITTL-UHFFFAOYSA-N
XLogP3.45
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide
CID 15955556
N-(4-morpholin-4-ylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2565226
1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride
CID 53351041
methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate
CID 167841855
4-N-(3-morpholin-4-ylphenyl)benzene-1,4-dicarboxamide
CID 86821841
4-[(3,5-difluorophenyl)carbamothioylamino]benzamide
CID 53488879
N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 171059121
N-(4-carbamoylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 1013270
4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17103487
[3-(morpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]urea
CID 154061732
N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2977784
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 18543145

Frequently Asked Questions

What is the IUPAC name of 4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide?
The IUPAC name of 4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide (CID 18416442) is 4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide.
What is the SMILES notation for 4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide?
The canonical SMILES for 4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide is NC(=O)c1ccc(NC(=S)Nc2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide?
The InChIKey is HYIQZMJFCCITTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c20-19(21,22)13-9-15(11-16(10-13)26-5-7-28-8-6-26)25-18(29)24-14-3-1-12(2-4-14)17(23)27/h1-4,9-11H,5-8H2,(H2,23,27)(H2,24,25,29).
What are the key properties of 4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide?
4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide has a molecular weight of 424.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide is sourced from PubChem (CID 18416442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).