2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide

C17H19FN2S — CID 63293153

IUPAC2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide
SMILESCCc1ccc(N(C)Cc2ccc(F)cc2C(N)=S)cc1
InChIInChI=1S/C17H19FN2S/c1-3-12-4-8-15(9-5-12)20(2)11-13-6-7-14(18)10-16(13)17(19)21/h4-10H,3,11H2,1-2H3,(H2,19,21)
InChIKeyHYZSJIHULAZTNU-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.66
Rot. Bonds5

About 2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide

2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide (PubChem CID 63293153) has the molecular formula C17H19FN2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide
PubChem CID63293153
Molecular FormulaC17H19FN2S
Molecular Weight302.42 g/mol
Exact Mass302.13
IUPAC Name2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide
SMILESCCc1ccc(N(C)Cc2ccc(F)cc2C(N)=S)cc1
InChIInChI=1S/C17H19FN2S/c1-3-12-4-8-15(9-5-12)20(2)11-13-6-7-14(18)10-16(13)17(19)21/h4-10H,3,11H2,1-2H3,(H2,19,21)
InChIKeyHYZSJIHULAZTNU-UHFFFAOYSA-N
XLogP3.66
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 104552055
2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292626
2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948121
5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63673025
5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 114949509
2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292633
5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide
CID 63293236
5-fluoro-2-[(3-fluoro-N-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 76994464
2-fluoro-5-[(3-fluoro-N-methylanilino)methyl]benzenecarbothioamide
CID 107879346
3-chloro-4-[(4-ethyl-N-methylanilino)methyl]aniline
CID 62002562
5-bromo-2-[(4-ethyl-N-methylanilino)methyl]aniline
CID 79712794
2-[(4-ethyl-N-methylanilino)methyl]-4-methylphenol
CID 82978731

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide (CID 63293153) is 2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide is CCc1ccc(N(C)Cc2ccc(F)cc2C(N)=S)cc1.
What is the InChIKey of 2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide?
The InChIKey is HYZSJIHULAZTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2S/c1-3-12-4-8-15(9-5-12)20(2)11-13-6-7-14(18)10-16(13)17(19)21/h4-10H,3,11H2,1-2H3,(H2,19,21).
What are the key properties of 2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide?
2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide has a molecular weight of 302.42 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63293153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).