2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide

C15H13BrF2N2S — CID 107534762

IUPAC2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1ccc(F)cc1)c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C15H13BrF2N2S/c1-20(8-9-2-4-10(17)5-3-9)12-7-6-11(15(19)21)13(16)14(12)18/h2-7H,8H2,1H3,(H2,19,21)
InChIKeyXTQMILHOXCGFPJ-UHFFFAOYSA-N
MW371.25 g/mol
LogP4.00
Rot. Bonds4

About 2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide

2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 107534762) has the molecular formula C15H13BrF2N2S and a molecular weight of 371.25 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
PubChem CID107534762
Molecular FormulaC15H13BrF2N2S
Molecular Weight371.25 g/mol
Exact Mass370.00
IUPAC Name2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1ccc(F)cc1)c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C15H13BrF2N2S/c1-20(8-9-2-4-10(17)5-3-9)12-7-6-11(15(19)21)13(16)14(12)18/h2-7H,8H2,1H3,(H2,19,21)
InChIKeyXTQMILHOXCGFPJ-UHFFFAOYSA-N
XLogP4.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 107534775
2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 114237268
2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 114882059
2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide
CID 107534919
4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934512
2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948121
2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide
CID 107535021
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
CID 107535474
2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 107535014
2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide
CID 63518893
2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 114230224
2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
CID 107536321

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide (CID 107534762) is 2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide is CN(Cc1ccc(F)cc1)c1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is XTQMILHOXCGFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2N2S/c1-20(8-9-2-4-10(17)5-3-9)12-7-6-11(15(19)21)13(16)14(12)18/h2-7H,8H2,1H3,(H2,19,21).
What are the key properties of 2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide?
2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 371.25 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 107534762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).