4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide

C15H11BrF3N3OS — CID 18463514

IUPAC4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)Nc2ccc(Br)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11BrF3N3OS/c16-12-6-5-10(7-11(12)15(17,18)19)22-14(24)21-9-3-1-8(2-4-9)13(20)23/h1-7H,(H2,20,23)(H2,21,22,24)
InChIKeyYPRHZPRNMSZIMI-UHFFFAOYSA-N
MW418.24 g/mol
LogP4.38
Rot. Bonds3

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

4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide (PubChem CID 18463514) has the molecular formula C15H11BrF3N3OS and a molecular weight of 418.24 g/mol. Its IUPAC name is 4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide.

Molecular Properties

Compound Name4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide
PubChem CID18463514
Molecular FormulaC15H11BrF3N3OS
Molecular Weight418.24 g/mol
Exact Mass416.98
IUPAC Name4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)Nc2ccc(Br)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11BrF3N3OS/c16-12-6-5-10(7-11(12)15(17,18)19)22-14(24)21-9-3-1-8(2-4-9)13(20)23/h1-7H,(H2,20,23)(H2,21,22,24)
InChIKeyYPRHZPRNMSZIMI-UHFFFAOYSA-N
XLogP4.38
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]benzamide
CID 2579701
N-(2-amino-2-sulfanylideneethyl)-N'-[4-bromo-3-(trifluoromethyl)phenyl]oxamide
CID 64854956
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 1095073
4-[(3,5-difluorophenyl)carbamothioylamino]benzamide
CID 53488879
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide
CID 18416426
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 79809856
4-bromo-N-pyridin-4-yl-3-(trifluoromethyl)benzamide
CID 81449888
N-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 13411359
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-cyanoacetamide
CID 64854761
methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112617350
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]butanediamide;hydrochloride
CID 119955848
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 1309008

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide?
The IUPAC name of 4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide (CID 18463514) is 4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide.
What is the SMILES notation for 4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide?
The canonical SMILES for 4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide is NC(=O)c1ccc(NC(=S)Nc2ccc(Br)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide?
The InChIKey is YPRHZPRNMSZIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF3N3OS/c16-12-6-5-10(7-11(12)15(17,18)19)22-14(24)21-9-3-1-8(2-4-9)13(20)23/h1-7H,(H2,20,23)(H2,21,22,24).
What are the key properties of 4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide?
4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide has a molecular weight of 418.24 g/mol, XLogP of 4.38, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide is sourced from PubChem (CID 18463514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).