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

C14H17F3N2OS — CID 102740113

IUPAC5-[2-[cyclopropyl(methyl)amino]ethoxy]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCN(CCOc1ccc(C(F)(F)F)c(C(N)=S)c1)C1CC1
InChIInChI=1S/C14H17F3N2OS/c1-19(9-2-3-9)6-7-20-10-4-5-12(14(15,16)17)11(8-10)13(18)21/h4-5,8-9H,2-3,6-7H2,1H3,(H2,18,21)
InChIKeyBMTXDNYLMQRHIN-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.81
Rot. Bonds6

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

5-[2-[cyclopropyl(methyl)amino]ethoxy]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 102740113) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is 5-[2-[cyclopropyl(methyl)amino]ethoxy]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name5-[2-[cyclopropyl(methyl)amino]ethoxy]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID102740113
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name5-[2-[cyclopropyl(methyl)amino]ethoxy]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCN(CCOc1ccc(C(F)(F)F)c(C(N)=S)c1)C1CC1
InChIInChI=1S/C14H17F3N2OS/c1-19(9-2-3-9)6-7-20-10-4-5-12(14(15,16)17)11(8-10)13(18)21/h4-5,8-9H,2-3,6-7H2,1H3,(H2,18,21)
InChIKeyBMTXDNYLMQRHIN-UHFFFAOYSA-N
XLogP2.81
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[2-[cyclopropyl(methyl)amino]ethoxy]-2-(trifluoromethyl)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
5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740127
3-[2-[cyclopropyl(methyl)amino]ethoxy]-5-(trifluoromethyl)aniline
CID 102739743
4-(2-ethoxyethoxy)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320848
2-[4-[2-[cyclopentyl(methyl)amino]ethoxy]phenyl]ethanethioamide
CID 43290625
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methylcyclopropanamine
CID 43264634
3-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740111
2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 107278356
2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 62947313
5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide
CID 102781119
5-(2,2-dimethylhydrazinyl)-2-(trifluoromethyl)benzenecarbothioamide
CID 83016392
3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide
CID 82737714

Frequently Asked Questions

What is the IUPAC name of 5-[2-[cyclopropyl(methyl)amino]ethoxy]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 5-[2-[cyclopropyl(methyl)amino]ethoxy]-2-(trifluoromethyl)benzenecarbothioamide (CID 102740113) is 5-[2-[cyclopropyl(methyl)amino]ethoxy]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 5-[2-[cyclopropyl(methyl)amino]ethoxy]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 5-[2-[cyclopropyl(methyl)amino]ethoxy]-2-(trifluoromethyl)benzenecarbothioamide is CN(CCOc1ccc(C(F)(F)F)c(C(N)=S)c1)C1CC1.
What is the InChIKey of 5-[2-[cyclopropyl(methyl)amino]ethoxy]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is BMTXDNYLMQRHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c1-19(9-2-3-9)6-7-20-10-4-5-12(14(15,16)17)11(8-10)13(18)21/h4-5,8-9H,2-3,6-7H2,1H3,(H2,18,21).
What are the key properties of 5-[2-[cyclopropyl(methyl)amino]ethoxy]-2-(trifluoromethyl)benzenecarbothioamide?
5-[2-[cyclopropyl(methyl)amino]ethoxy]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 318.36 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[cyclopropyl(methyl)amino]ethoxy]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 102740113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).