5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide

C13H17BrN2OS — CID 102740127

IUPAC5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1ccc(Br)cc1C(N)=S)C1CC1
InChIInChI=1S/C13H17BrN2OS/c1-16(10-3-4-10)6-7-17-12-5-2-9(14)8-11(12)13(15)18/h2,5,8,10H,3-4,6-7H2,1H3,(H2,15,18)
InChIKeySVFVNKJWAPEDET-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.56
Rot. Bonds6

About 5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide

5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide (PubChem CID 102740127) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
PubChem CID102740127
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1ccc(Br)cc1C(N)=S)C1CC1
InChIInChI=1S/C13H17BrN2OS/c1-16(10-3-4-10)6-7-17-12-5-2-9(14)8-11(12)13(15)18/h2,5,8,10H,3-4,6-7H2,1H3,(H2,15,18)
InChIKeySVFVNKJWAPEDET-UHFFFAOYSA-N
XLogP2.56
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.56
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-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740111
2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 107278453
5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
CID 83145351
5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide
CID 114892254
4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide
CID 114903726
2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide
CID 83144814
5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
CID 83146040
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
4-[2-[cyclopropyl(methyl)amino]ethoxy]-2,6-dimethylpyridine-3-carbothioamide
CID 102740130

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide (CID 102740127) is 5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide is CN(CCOc1ccc(Br)cc1C(N)=S)C1CC1.
What is the InChIKey of 5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is SVFVNKJWAPEDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-16(10-3-4-10)6-7-17-12-5-2-9(14)8-11(12)13(15)18/h2,5,8,10H,3-4,6-7H2,1H3,(H2,15,18).
What are the key properties of 5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide?
5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide has a molecular weight of 329.26 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 102740127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).