5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide

C16H18FN3S — CID 107879261

IUPAC5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESCCN(Cc1ccncc1)Cc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C16H18FN3S/c1-2-20(10-12-5-7-19-8-6-12)11-13-3-4-15(17)14(9-13)16(18)21/h3-9H,2,10-11H2,1H3,(H2,18,21)
InChIKeyPHNVDULQYKHVMZ-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.88
Rot. Bonds6

About 5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide

5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879261) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is 5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
PubChem CID107879261
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESCCN(Cc1ccncc1)Cc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C16H18FN3S/c1-2-20(10-12-5-7-19-8-6-12)11-13-3-4-15(17)14(9-13)16(18)21/h3-9H,2,10-11H2,1H3,(H2,18,21)
InChIKeyPHNVDULQYKHVMZ-UHFFFAOYSA-N
XLogP2.88
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[[ethyl(pyridin-4-ylmethyl)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(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 114012052
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
3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide
CID 114288289
4-chloro-2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]aniline
CID 79583108
2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide
CID 107879346
N-[(2-chloro-4-pyridinyl)methyl]-N-(pyridin-4-ylmethyl)ethanamine
CID 62470558
1-(2,5-difluorophenyl)-N'-ethyl-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 107520253
2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid
CID 63289162
2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 107879293
1-[ethyl(pyridin-4-ylmethyl)amino]-2-methylpropan-2-ol
CID 61449194

Frequently Asked Questions

What is the IUPAC name of 5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide (CID 107879261) is 5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide is CCN(Cc1ccncc1)Cc1ccc(F)c(C(N)=S)c1.
What is the InChIKey of 5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is PHNVDULQYKHVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S/c1-2-20(10-12-5-7-19-8-6-12)11-13-3-4-15(17)14(9-13)16(18)21/h3-9H,2,10-11H2,1H3,(H2,18,21).
What are the key properties of 5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 303.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).