2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide

C15H14BrFN2S — CID 114882059

IUPAC2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1ccc(F)cc1)c1cccc(Br)c1C(N)=S
InChIInChI=1S/C15H14BrFN2S/c1-19(9-10-5-7-11(17)8-6-10)13-4-2-3-12(16)14(13)15(18)20/h2-8H,9H2,1H3,(H2,18,20)
InChIKeyDMRMGMPMBUGXOZ-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.86
Rot. Bonds4

About 2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide

2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 114882059) has the molecular formula C15H14BrFN2S and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
PubChem CID114882059
Molecular FormulaC15H14BrFN2S
Molecular Weight353.26 g/mol
Exact Mass352.00
IUPAC Name2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1ccc(F)cc1)c1cccc(Br)c1C(N)=S
InChIInChI=1S/C15H14BrFN2S/c1-19(9-10-5-7-11(17)8-6-10)13-4-2-3-12(16)14(13)15(18)20/h2-8H,9H2,1H3,(H2,18,20)
InChIKeyDMRMGMPMBUGXOZ-UHFFFAOYSA-N
XLogP3.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.86
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-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 114881999
2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114882056
2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 114882178
2-bromo-6-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114882184
2-bromo-6-[methyl(pyridin-2-ylmethyl)amino]benzenecarbothioamide
CID 114882000
2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 107534762
2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62501954
2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide
CID 114882516
2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 114882394
2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide
CID 114882297
2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide
CID 114887491
(1R)-1-[2-[(4-fluorophenyl)methyl-methylamino]phenyl]propan-1-ol
CID 103959822

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide (CID 114882059) is 2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide is CN(Cc1ccc(F)cc1)c1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is DMRMGMPMBUGXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2S/c1-19(9-10-5-7-11(17)8-6-10)13-4-2-3-12(16)14(13)15(18)20/h2-8H,9H2,1H3,(H2,18,20).
What are the key properties of 2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide?
2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 353.26 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 114882059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).