3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

C26H24F3N3O3S — CID 43878312

IUPAC3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C26H24F3N3O3S/c1-3-16(2)35-22-12-10-17(11-13-22)23(33)32-25(36)31-20-8-4-6-18(14-20)24(34)30-21-9-5-7-19(15-21)26(27,28)29/h4-16H,3H2,1-2H3,(H,30,34)(H2,31,32,33,36)
InChIKeyIJOLNYJSLAKTCP-UHFFFAOYSA-N
MW515.56 g/mol
LogP6.26
Rot. Bonds7

About 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 43878312) has the molecular formula C26H24F3N3O3S and a molecular weight of 515.56 g/mol. Its IUPAC name is 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID43878312
Molecular FormulaC26H24F3N3O3S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Name3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C26H24F3N3O3S/c1-3-16(2)35-22-12-10-17(11-13-22)23(33)32-25(36)31-20-8-4-6-18(14-20)24(34)30-21-9-5-7-19(15-21)26(27,28)29/h4-16H,3H2,1-2H3,(H,30,34)(H2,31,32,33,36)
InChIKeyIJOLNYJSLAKTCP-UHFFFAOYSA-N
XLogP6.26
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 ≤ 56.26
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

4-butan-2-yloxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 17197649
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197776
N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide
CID 2936426
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943
3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878275
3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168288
3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791617
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878311
4-propan-2-yloxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 806811
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197853
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 43878312) is 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is IJOLNYJSLAKTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3S/c1-3-16(2)35-22-12-10-17(11-13-22)23(33)32-25(36)31-20-8-4-6-18(14-20)24(34)30-21-9-5-7-19(15-21)26(27,28)29/h4-16H,3H2,1-2H3,(H,30,34)(H2,31,32,33,36).
What are the key properties of 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 515.56 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 43878312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).