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

C13H17BrN2OS — CID 102740111

IUPAC3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1ccc(C(N)=S)cc1Br)C1CC1
InChIInChI=1S/C13H17BrN2OS/c1-16(10-3-4-10)6-7-17-12-5-2-9(13(15)18)8-11(12)14/h2,5,8,10H,3-4,6-7H2,1H3,(H2,15,18)
InChIKeyVBARXXNGHJNDQG-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.56
Rot. Bonds6

About 3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide

3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide (PubChem CID 102740111) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
PubChem CID102740111
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1ccc(C(N)=S)cc1Br)C1CC1
InChIInChI=1S/C13H17BrN2OS/c1-16(10-3-4-10)6-7-17-12-5-2-9(13(15)18)8-11(12)14/h2,5,8,10H,3-4,6-7H2,1H3,(H2,15,18)
InChIKeyVBARXXNGHJNDQG-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-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740127
2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 107278453
3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447645
3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide
CID 82804244
3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide
CID 22685297
4-[2-[cyclopropyl(methyl)amino]ethoxy]-2,6-dimethylpyridine-3-carbothioamide
CID 102740130
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide
CID 102740175
4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 61102663
3-bromo-4-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
CID 82805149
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid
CID 102741131
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
2-[2-[cyclopropyl(methyl)amino]ethoxy]-5-fluoroaniline
CID 102739824

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide (CID 102740111) is 3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide is CN(CCOc1ccc(C(N)=S)cc1Br)C1CC1.
What is the InChIKey of 3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is VBARXXNGHJNDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-16(10-3-4-10)6-7-17-12-5-2-9(13(15)18)8-11(12)14/h2,5,8,10H,3-4,6-7H2,1H3,(H2,15,18).
What are the key properties of 3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide?
3-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 3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 102740111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).