(4-bromophenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate

C15H12BrF3N2S — CID 8775174

IUPAC(4-bromophenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
SMILESN/C(=N\c1ccccc1C(F)(F)F)SCc1ccc(Br)cc1
InChIInChI=1S/C15H12BrF3N2S/c16-11-7-5-10(6-8-11)9-22-14(20)21-13-4-2-1-3-12(13)15(17,18)19/h1-8H,9H2,(H2,20,21)
InChIKeyIAGBZVHDCZSLIL-UHFFFAOYSA-N
MW389.24 g/mol
LogP5.35
Rot. Bonds3

About (4-bromophenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate

(4-bromophenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate (PubChem CID 8775174) has the molecular formula C15H12BrF3N2S and a molecular weight of 389.24 g/mol. Its IUPAC name is (4-bromophenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Name(4-bromophenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
PubChem CID8775174
Molecular FormulaC15H12BrF3N2S
Molecular Weight389.24 g/mol
Exact Mass387.99
IUPAC Name(4-bromophenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
SMILESN/C(=N\c1ccccc1C(F)(F)F)SCc1ccc(Br)cc1
InChIInChI=1S/C15H12BrF3N2S/c16-11-7-5-10(6-8-11)9-22-14(20)21-13-4-2-1-3-12(13)15(17,18)19/h1-8H,9H2,(H2,20,21)
InChIKeyIAGBZVHDCZSLIL-UHFFFAOYSA-N
XLogP5.35
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.24
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4-bromophenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
The IUPAC name of (4-bromophenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate (CID 8775174) is (4-bromophenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate.
What is the SMILES notation for (4-bromophenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
The canonical SMILES for (4-bromophenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate is N/C(=N\c1ccccc1C(F)(F)F)SCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
The InChIKey is IAGBZVHDCZSLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N2S/c16-11-7-5-10(6-8-11)9-22-14(20)21-13-4-2-1-3-12(13)15(17,18)19/h1-8H,9H2,(H2,20,21).
What are the key properties of (4-bromophenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
(4-bromophenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate has a molecular weight of 389.24 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate is sourced from PubChem (CID 8775174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).