2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide

C13H12Br2N2S2 — CID 114882178

IUPAC2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1csc(Br)c1)c1cccc(Br)c1C(N)=S
InChIInChI=1S/C13H12Br2N2S2/c1-17(6-8-5-11(15)19-7-8)10-4-2-3-9(14)12(10)13(16)18/h2-5,7H,6H2,1H3,(H2,16,18)
InChIKeyDLDZJWHQWQIKDP-UHFFFAOYSA-N
MW420.20 g/mol
LogP4.54
Rot. Bonds4

About 2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide

2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide (PubChem CID 114882178) has the molecular formula C13H12Br2N2S2 and a molecular weight of 420.20 g/mol. Its IUPAC name is 2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
PubChem CID114882178
Molecular FormulaC13H12Br2N2S2
Molecular Weight420.20 g/mol
Exact Mass417.88
IUPAC Name2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1csc(Br)c1)c1cccc(Br)c1C(N)=S
InChIInChI=1S/C13H12Br2N2S2/c1-17(6-8-5-11(15)19-7-8)10-4-2-3-9(14)12(10)13(16)18/h2-5,7H,6H2,1H3,(H2,16,18)
InChIKeyDLDZJWHQWQIKDP-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'}

Analyze 2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

2-bromo-6-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114882184
2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114882056
2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 114882059
2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 114881999
4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 54987161
2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81306253
[2-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]methanol
CID 54982683
(1R)-1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]propan-1-ol
CID 103959914
2-bromo-6-[methyl(pyridin-2-ylmethyl)amino]benzenecarbothioamide
CID 114882000
N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline
CID 63541636
1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine
CID 82002956
1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol
CID 55130341

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide (CID 114882178) is 2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide is CN(Cc1csc(Br)c1)c1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is DLDZJWHQWQIKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2S2/c1-17(6-8-5-11(15)19-7-8)10-4-2-3-9(14)12(10)13(16)18/h2-5,7H,6H2,1H3,(H2,16,18).
What are the key properties of 2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide?
2-bromo-6-[(5-bromothiophen-3-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 2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 114882178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).