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

C25H22F4N4O2S — CID 15955556

IUPAC2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide
SMILESO=C(Nc1ccc(NC(=S)Nc2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1)c1ccccc1F
InChIInChI=1S/C25H22F4N4O2S/c26-22-4-2-1-3-21(22)23(34)30-17-5-7-18(8-6-17)31-24(36)32-19-13-16(25(27,28)29)14-20(15-19)33-9-11-35-12-10-33/h1-8,13-15H,9-12H2,(H,30,34)(H2,31,32,36)
InChIKeyNKOVRUNQXDVXGX-UHFFFAOYSA-N
MW518.54 g/mol
LogP5.74
Rot. Bonds5

About 2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide

2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide (PubChem CID 15955556) has the molecular formula C25H22F4N4O2S and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide
PubChem CID15955556
Molecular FormulaC25H22F4N4O2S
Molecular Weight518.54 g/mol
Exact Mass518.14
IUPAC Name2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide
SMILESO=C(Nc1ccc(NC(=S)Nc2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1)c1ccccc1F
InChIInChI=1S/C25H22F4N4O2S/c26-22-4-2-1-3-21(22)23(34)30-17-5-7-18(8-6-17)31-24(36)32-19-13-16(25(27,28)29)14-20(15-19)33-9-11-35-12-10-33/h1-8,13-15H,9-12H2,(H,30,34)(H2,31,32,36)
InChIKeyNKOVRUNQXDVXGX-UHFFFAOYSA-N
XLogP5.74
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.74
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-morpholin-4-ylphenyl)benzamide
CID 781635
4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide
CID 18416442
2-fluoro-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide
CID 152665029
2-fluoro-N-(3-morpholin-4-ylphenyl)benzamide
CID 110362329
N-(4-morpholin-4-ylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2565226
2-fluoro-N-[4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]benzamide
CID 121264506
1-(2-fluorophenyl)-3-(4-morpholin-4-ylphenyl)thiourea
CID 8625478
methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate
CID 167841855
N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 171059121
2-fluoro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17273892
2-fluoro-N-[4-(3-oxomorpholin-4-yl)phenyl]benzamide
CID 110363540
2-bromo-N-(4-morpholin-4-ylphenyl)benzamide
CID 1181771

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide (CID 15955556) is 2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide is O=C(Nc1ccc(NC(=S)Nc2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide?
The InChIKey is NKOVRUNQXDVXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O2S/c26-22-4-2-1-3-21(22)23(34)30-17-5-7-18(8-6-17)31-24(36)32-19-13-16(25(27,28)29)14-20(15-19)33-9-11-35-12-10-33/h1-8,13-15H,9-12H2,(H,30,34)(H2,31,32,36).
What are the key properties of 2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide?
2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide has a molecular weight of 518.54 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 15955556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).