3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

C22H22F3N3O2S — CID 54786676

IUPAC3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(CC1CCCC1)NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H22F3N3O2S/c23-22(24,25)16-8-4-10-18(13-16)26-20(30)15-7-3-9-17(12-15)27-21(31)28-19(29)11-14-5-1-2-6-14/h3-4,7-10,12-14H,1-2,5-6,11H2,(H,26,30)(H2,27,28,29,31)
InChIKeyDJUSMILBBLGBKT-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.35
Rot. Bonds5

About 3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 54786676) has the molecular formula C22H22F3N3O2S and a molecular weight of 449.50 g/mol. Its IUPAC name is 3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID54786676
Molecular FormulaC22H22F3N3O2S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(CC1CCCC1)NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H22F3N3O2S/c23-22(24,25)16-8-4-10-18(13-16)26-20(30)15-7-3-9-17(12-15)27-21(31)28-19(29)11-14-5-1-2-6-14/h3-4,7-10,12-14H,1-2,5-6,11H2,(H,26,30)(H2,27,28,29,31)
InChIKeyDJUSMILBBLGBKT-UHFFFAOYSA-N
XLogP5.35
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.35
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

3-[(2-phenylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168214
3-(cyclopentanecarbonylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 3978789
N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
CID 54786576
3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
CID 26165007
3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791617
3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168311
3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 40895078
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168227
N-[3-[(2-cyclopentylacetyl)amino]phenyl]benzamide
CID 54786112
3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168288

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 54786676) is 3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(CC1CCCC1)NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DJUSMILBBLGBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2S/c23-22(24,25)16-8-4-10-18(13-16)26-20(30)15-7-3-9-17(12-15)27-21(31)28-19(29)11-14-5-1-2-6-14/h3-4,7-10,12-14H,1-2,5-6,11H2,(H,26,30)(H2,27,28,29,31).
What are the key properties of 3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 449.50 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopentylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54786676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).