2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide

C11H15BrN2OS — CID 107278356

IUPAC2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
SMILESCN(C)CCOc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C11H15BrN2OS/c1-14(2)5-6-15-8-3-4-9(11(13)16)10(12)7-8/h3-4,7H,5-6H2,1-2H3,(H2,13,16)
InChIKeyAODUJVQUSCWBHY-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.02
Rot. Bonds5

About 2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide

2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide (PubChem CID 107278356) has the molecular formula C11H15BrN2OS and a molecular weight of 303.23 g/mol. Its IUPAC name is 2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
PubChem CID107278356
Molecular FormulaC11H15BrN2OS
Molecular Weight303.23 g/mol
Exact Mass302.01
IUPAC Name2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
SMILESCN(C)CCOc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C11H15BrN2OS/c1-14(2)5-6-15-8-3-4-9(11(13)16)10(12)7-8/h3-4,7H,5-6H2,1-2H3,(H2,13,16)
InChIKeyAODUJVQUSCWBHY-UHFFFAOYSA-N
XLogP2.02
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-4-[2-(dimethylamino)ethoxy]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-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 107278453
2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 62947313
2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide
CID 107278259
2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107278452
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 107278243
4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide
CID 114903726
2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 107278359
2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide
CID 107278327
2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide
CID 107278286
2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide
CID 115505541
2-bromo-4-(3-methoxyphenoxy)benzenecarbothioamide
CID 107278279

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide (CID 107278356) is 2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide is CN(C)CCOc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide?
The InChIKey is AODUJVQUSCWBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS/c1-14(2)5-6-15-8-3-4-9(11(13)16)10(12)7-8/h3-4,7H,5-6H2,1-2H3,(H2,13,16).
What are the key properties of 2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide?
2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide has a molecular weight of 303.23 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 107278356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).