2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide

C13H17BrN2OS — CID 107278453

IUPAC2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1ccc(C(N)=S)c(Br)c1)C1CC1
InChIInChI=1S/C13H17BrN2OS/c1-16(9-2-3-9)6-7-17-10-4-5-11(13(15)18)12(14)8-10/h4-5,8-9H,2-3,6-7H2,1H3,(H2,15,18)
InChIKeyJNHLWPGPSSFGIY-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.56
Rot. Bonds6

About 2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide

2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide (PubChem CID 107278453) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
PubChem CID107278453
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1ccc(C(N)=S)c(Br)c1)C1CC1
InChIInChI=1S/C13H17BrN2OS/c1-16(9-2-3-9)6-7-17-10-4-5-11(13(15)18)12(14)8-10/h4-5,8-9H,2-3,6-7H2,1H3,(H2,15,18)
InChIKeyJNHLWPGPSSFGIY-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

2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 107278356
5-[2-[cyclopropyl(methyl)amino]ethoxy]-2-(trifluoromethyl)benzenecarbothioamide
CID 102740113
5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740127
3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740111
2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide
CID 107278259
2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 107278243
2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107278452
2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 107278359
2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 62947313
N-[2-(4-bromophenoxy)ethyl]-N-methylcyclobutanamine
CID 115666053
2-[4-[2-[cyclopentyl(methyl)amino]ethoxy]phenyl]ethanethioamide
CID 43290625
4-[2-[cyclopropyl(methyl)amino]ethoxy]-2,6-dimethylpyridine-3-carbothioamide
CID 102740130

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide (CID 107278453) is 2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide is CN(CCOc1ccc(C(N)=S)c(Br)c1)C1CC1.
What is the InChIKey of 2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is JNHLWPGPSSFGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-16(9-2-3-9)6-7-17-10-4-5-11(13(15)18)12(14)8-10/h4-5,8-9H,2-3,6-7H2,1H3,(H2,15,18).
What are the key properties of 2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide?
2-bromo-4-[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 2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 107278453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).