5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide

C14H19FN2OS — CID 107879268

IUPAC5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESCOCCN(Cc1ccc(F)c(C(N)=S)c1)C1CC1
InChIInChI=1S/C14H19FN2OS/c1-18-7-6-17(11-3-4-11)9-10-2-5-13(15)12(8-10)14(16)19/h2,5,8,11H,3-4,6-7,9H2,1H3,(H2,16,19)
InChIKeyDMGWQRCFJKEMHQ-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.07
Rot. Bonds7

About 5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide

5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879268) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
PubChem CID107879268
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESCOCCN(Cc1ccc(F)c(C(N)=S)c1)C1CC1
InChIInChI=1S/C14H19FN2OS/c1-18-7-6-17(11-3-4-11)9-10-2-5-13(15)12(8-10)14(16)19/h2,5,8,11H,3-4,6-7,9H2,1H3,(H2,16,19)
InChIKeyDMGWQRCFJKEMHQ-UHFFFAOYSA-N
XLogP2.07
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.07
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-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879297
5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879322
5-[cyclopropyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzenecarbothioamide
CID 63288473
5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879514
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-(2-methoxyethyl)cyclopropanamine
CID 54946800
5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879316
4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788723
4-[[cyclopropyl(2-methoxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789360
N-[(4-iodophenyl)methyl]-N-(2-methoxyethyl)cyclopropanamine
CID 65478571
3-[(3-chloro-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 103038003
N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N-(2-methoxyethyl)cyclopropanamine
CID 106785333
3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 54997392

Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide (CID 107879268) is 5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide is COCCN(Cc1ccc(F)c(C(N)=S)c1)C1CC1.
What is the InChIKey of 5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is DMGWQRCFJKEMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-18-7-6-17(11-3-4-11)9-10-2-5-13(15)12(8-10)14(16)19/h2,5,8,11H,3-4,6-7,9H2,1H3,(H2,16,19).
What are the key properties of 5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 282.38 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).