5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide

C13H12Br2N2S2 — CID 114891555

IUPAC5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1cc(Br)cs1)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C13H12Br2N2S2/c1-17(6-10-4-9(15)7-19-10)12-3-2-8(14)5-11(12)13(16)18/h2-5,7H,6H2,1H3,(H2,16,18)
InChIKeyGWWCKTQFNKDZBM-UHFFFAOYSA-N
MW420.20 g/mol
LogP4.54
Rot. Bonds4

About 5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide

5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide (PubChem CID 114891555) has the molecular formula C13H12Br2N2S2 and a molecular weight of 420.20 g/mol. Its IUPAC name is 5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
PubChem CID114891555
Molecular FormulaC13H12Br2N2S2
Molecular Weight420.20 g/mol
Exact Mass417.88
IUPAC Name5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1cc(Br)cs1)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C13H12Br2N2S2/c1-17(6-10-4-9(15)7-19-10)12-3-2-8(14)5-11(12)13(16)18/h2-5,7H,6H2,1H3,(H2,16,18)
InChIKeyGWWCKTQFNKDZBM-UHFFFAOYSA-N
XLogP4.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.20
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 114891434
5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide
CID 114891329
2-bromo-6-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114882184
4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarboximidamide
CID 114904502
4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 54984665
5-bromo-2-[methyl(pyridin-2-ylmethyl)amino]benzenecarbothioamide
CID 114891368
5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide
CID 83146034
5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide
CID 114891944
5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 114891374
1-[4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]ethanol
CID 82969604
2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide
CID 63518893
5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 114891869

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide (CID 114891555) is 5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide is CN(Cc1cc(Br)cs1)c1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is GWWCKTQFNKDZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2S2/c1-17(6-10-4-9(15)7-19-10)12-3-2-8(14)5-11(12)13(16)18/h2-5,7H,6H2,1H3,(H2,16,18).
What are the key properties of 5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide?
5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 420.20 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 114891555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).