4-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide

C21H23F3N4OS — CID 18416406

IUPAC4-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)NCc2ccc(N3CCCCC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H23F3N4OS/c22-21(23,24)17-12-14(4-9-18(17)28-10-2-1-3-11-28)13-26-20(30)27-16-7-5-15(6-8-16)19(25)29/h4-9,12H,1-3,10-11,13H2,(H2,25,29)(H2,26,27,30)
InChIKeyMLKSVUUZQNNKHK-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.28
Rot. Bonds5

About 4-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide

4-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide (PubChem CID 18416406) has the molecular formula C21H23F3N4OS and a molecular weight of 436.50 g/mol. Its IUPAC name is 4-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide.

Molecular Properties

Compound Name4-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide
PubChem CID18416406
Molecular FormulaC21H23F3N4OS
Molecular Weight436.50 g/mol
Exact Mass436.15
IUPAC Name4-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)NCc2ccc(N3CCCCC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H23F3N4OS/c22-21(23,24)17-12-14(4-9-18(17)28-10-2-1-3-11-28)13-26-20(30)27-16-7-5-15(6-8-16)19(25)29/h4-9,12H,1-3,10-11,13H2,(H2,25,29)(H2,26,27,30)
InChIKeyMLKSVUUZQNNKHK-UHFFFAOYSA-N
XLogP4.28
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide
CID 18416438
N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide
CID 100624395
1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]urea
CID 10433743
4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide
CID 18463514
3-[(4-chlorophenyl)methylcarbamoylamino]-4-piperidin-1-ylbenzamide
CID 47818113
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100626443
ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623987
3-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]butanamide
CID 154280149
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-carbamoylphenyl)oxamide
CID 7584983
1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 19058022
4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide
CID 18416442
4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416469

Frequently Asked Questions

What is the IUPAC name of 4-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide?
The IUPAC name of 4-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide (CID 18416406) is 4-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide.
What is the SMILES notation for 4-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide?
The canonical SMILES for 4-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide is NC(=O)c1ccc(NC(=S)NCc2ccc(N3CCCCC3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide?
The InChIKey is MLKSVUUZQNNKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4OS/c22-21(23,24)17-12-14(4-9-18(17)28-10-2-1-3-11-28)13-26-20(30)27-16-7-5-15(6-8-16)19(25)29/h4-9,12H,1-3,10-11,13H2,(H2,25,29)(H2,26,27,30).
What are the key properties of 4-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide?
4-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide has a molecular weight of 436.50 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide is sourced from PubChem (CID 18416406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).