5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide

C15H14Br2N2S — CID 114891434

IUPAC5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1ccccc1Br)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C15H14Br2N2S/c1-19(9-10-4-2-3-5-13(10)17)14-7-6-11(16)8-12(14)15(18)20/h2-8H,9H2,1H3,(H2,18,20)
InChIKeyPNPLMKHNGOQEKW-UHFFFAOYSA-N
MW414.17 g/mol
LogP4.48
Rot. Bonds4

About 5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide

5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 114891434) has the molecular formula C15H14Br2N2S and a molecular weight of 414.17 g/mol. Its IUPAC name is 5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
PubChem CID114891434
Molecular FormulaC15H14Br2N2S
Molecular Weight414.17 g/mol
Exact Mass411.92
IUPAC Name5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1ccccc1Br)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C15H14Br2N2S/c1-19(9-10-4-2-3-5-13(10)17)14-7-6-11(16)8-12(14)15(18)20/h2-8H,9H2,1H3,(H2,18,20)
InChIKeyPNPLMKHNGOQEKW-UHFFFAOYSA-N
XLogP4.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.17
LogP ≤ 54.48
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-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 61420434
1-[5-bromo-2-[(2-bromophenyl)methyl-methylamino]phenyl]ethanone
CID 82967281
5-bromo-2-[methyl(pyridin-2-ylmethyl)amino]benzenecarbothioamide
CID 114891368
5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114891555
5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 114891869
5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide
CID 114891329
5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide
CID 114891944
2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 61416527
5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63673025
4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060570
5-bromo-2-[(2-fluorophenyl)methyl-methylamino]benzenecarboximidamide
CID 114892900
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide (CID 114891434) is 5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide is CN(Cc1ccccc1Br)c1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is PNPLMKHNGOQEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2S/c1-19(9-10-4-2-3-5-13(10)17)14-7-6-11(16)8-12(14)15(18)20/h2-8H,9H2,1H3,(H2,18,20).
What are the key properties of 5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide?
5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 414.17 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 114891434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).