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

C11H15BrN2OS — CID 20992605

IUPAC5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
SMILESCN(C)CCOc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H15BrN2OS/c1-14(2)5-6-15-10-4-3-8(12)7-9(10)11(13)16/h3-4,7H,5-6H2,1-2H3,(H2,13,16)
InChIKeyUDJVKCNHYUDXNT-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.02
Rot. Bonds5

About 5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide

5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide (PubChem CID 20992605) has the molecular formula C11H15BrN2OS and a molecular weight of 303.23 g/mol. Its IUPAC name is 5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
PubChem CID20992605
Molecular FormulaC11H15BrN2OS
Molecular Weight303.23 g/mol
Exact Mass302.01
IUPAC Name5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
SMILESCN(C)CCOc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H15BrN2OS/c1-14(2)5-6-15-10-4-3-8(12)7-9(10)11(13)16/h3-4,7H,5-6H2,1-2H3,(H2,13,16)
InChIKeyUDJVKCNHYUDXNT-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'}

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Related Compounds

5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740127
4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide
CID 114903726
5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
CID 83145351
5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 83144929
5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
CID 83145035
5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992906
2-(4-bromo-2-methylphenoxy)-N,N-dimethylethanamine
CID 20679125
2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 107278356
3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide
CID 22685297
2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide
CID 83146158
(1R)-1-[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]ethanamine
CID 63367823
2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 63216877

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide (CID 20992605) is 5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide is CN(C)CCOc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide?
The InChIKey is UDJVKCNHYUDXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS/c1-14(2)5-6-15-10-4-3-8(12)7-9(10)11(13)16/h3-4,7H,5-6H2,1-2H3,(H2,13,16).
What are the key properties of 5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide?
5-bromo-2-[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 5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 20992605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).