5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide

C13H19FN2S — CID 114012052

IUPAC5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESCCCN(CC)Cc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C13H19FN2S/c1-3-7-16(4-2)9-10-5-6-12(14)11(8-10)13(15)17/h5-6,8H,3-4,7,9H2,1-2H3,(H2,15,17)
InChIKeyKHGQBUOWWJNRSC-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.69
Rot. Bonds6

About 5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide

5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide (PubChem CID 114012052) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is 5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
PubChem CID114012052
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESCCCN(CC)Cc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C13H19FN2S/c1-3-7-16(4-2)9-10-5-6-12(14)11(8-10)13(15)17/h5-6,8H,3-4,7,9H2,1-2H3,(H2,15,17)
InChIKeyKHGQBUOWWJNRSC-UHFFFAOYSA-N
XLogP2.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide 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

5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879261
5-[[butyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879260
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879246
5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879514
N-[(3,4-difluorophenyl)methyl]-N-propylpropan-1-amine
CID 78821646
2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 107879293
5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65343894
2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide
CID 107879346
5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879268
(E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 109375424
4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline
CID 82917982
5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879297

Frequently Asked Questions

What is the IUPAC name of 5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide (CID 114012052) is 5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide is CCCN(CC)Cc1ccc(F)c(C(N)=S)c1.
What is the InChIKey of 5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is KHGQBUOWWJNRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2S/c1-3-7-16(4-2)9-10-5-6-12(14)11(8-10)13(15)17/h5-6,8H,3-4,7,9H2,1-2H3,(H2,15,17).
What are the key properties of 5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide?
5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 254.37 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 114012052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).