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

C26H24F3N3O3S — CID 26168288

IUPAC3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C26H24F3N3O3S/c1-16(2)15-35-22-11-4-7-18(13-22)24(34)32-25(36)31-20-9-3-6-17(12-20)23(33)30-21-10-5-8-19(14-21)26(27,28)29/h3-14,16H,15H2,1-2H3,(H,30,33)(H2,31,32,34,36)
InChIKeyPOSSKRDRMAQVHR-UHFFFAOYSA-N
MW515.56 g/mol
LogP6.12
Rot. Bonds7

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

3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 26168288) has the molecular formula C26H24F3N3O3S and a molecular weight of 515.56 g/mol. Its IUPAC name is 3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID26168288
Molecular FormulaC26H24F3N3O3S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Name3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C26H24F3N3O3S/c1-16(2)15-35-22-11-4-7-18(13-22)24(34)32-25(36)31-20-9-3-6-17(12-20)23(33)30-21-10-5-8-19(14-21)26(27,28)29/h3-14,16H,15H2,1-2H3,(H,30,33)(H2,31,32,34,36)
InChIKeyPOSSKRDRMAQVHR-UHFFFAOYSA-N
XLogP6.12
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-(2-methylpropoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167969
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878311
3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43887343
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878312
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140531
3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878275
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 26159993
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791617
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 26167333

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 26168288) is 3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is CC(C)COc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1.
What is the InChIKey of 3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is POSSKRDRMAQVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3S/c1-16(2)15-35-22-11-4-7-18(13-22)24(34)32-25(36)31-20-9-3-6-17(12-20)23(33)30-21-10-5-8-19(14-21)26(27,28)29/h3-14,16H,15H2,1-2H3,(H,30,33)(H2,31,32,34,36).
What are the key properties of 3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 515.56 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 26168288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).