3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

C22H15BrF3N3O2S — CID 54791617

IUPAC3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc(Br)cc1
InChIInChI=1S/C22H15BrF3N3O2S/c23-16-9-7-13(8-10-16)19(30)29-21(32)28-17-5-1-3-14(11-17)20(31)27-18-6-2-4-15(12-18)22(24,25)26/h1-12H,(H,27,31)(H2,28,29,30,32)
InChIKeyIYQMFXGOLRCXLN-UHFFFAOYSA-N
MW522.35 g/mol
LogP5.85
Rot. Bonds4

About 3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 54791617) has the molecular formula C22H15BrF3N3O2S and a molecular weight of 522.35 g/mol. Its IUPAC name is 3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID54791617
Molecular FormulaC22H15BrF3N3O2S
Molecular Weight522.35 g/mol
Exact Mass521.00
IUPAC Name3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc(Br)cc1
InChIInChI=1S/C22H15BrF3N3O2S/c23-16-9-7-13(8-10-16)19(30)29-21(32)28-17-5-1-3-14(11-17)20(31)27-18-6-2-4-15(12-18)22(24,25)26/h1-12H,(H,27,31)(H2,28,29,30,32)
InChIKeyIYQMFXGOLRCXLN-UHFFFAOYSA-N
XLogP5.85
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.35
LogP ≤ 55.85
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-[(4-bromobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791205
4-bromo-N-[3-(trifluoromethyl)phenyl]benzamide
CID 788568
3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168227
4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1231329
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878312
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878275
4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17099913
3-[(2-phenylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168214
3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43887343
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878311

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 54791617) is 3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is IYQMFXGOLRCXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF3N3O2S/c23-16-9-7-13(8-10-16)19(30)29-21(32)28-17-5-1-3-14(11-17)20(31)27-18-6-2-4-15(12-18)22(24,25)26/h1-12H,(H,27,31)(H2,28,29,30,32).
What are the key properties of 3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 522.35 g/mol, XLogP of 5.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54791617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).