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

C12H15FN2S — CID 63292626

IUPAC2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide
SMILESCN(Cc1ccc(F)cc1C(N)=S)C1CC1
InChIInChI=1S/C12H15FN2S/c1-15(10-4-5-10)7-8-2-3-9(13)6-11(8)12(14)16/h2-3,6,10H,4-5,7H2,1H3,(H2,14,16)
InChIKeyMJHCLEJQAZQAQY-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.05
Rot. Bonds4

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

2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide (PubChem CID 63292626) has the molecular formula C12H15FN2S and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide
PubChem CID63292626
Molecular FormulaC12H15FN2S
Molecular Weight238.33 g/mol
Exact Mass238.09
IUPAC Name2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide
SMILESCN(Cc1ccc(F)cc1C(N)=S)C1CC1
InChIInChI=1S/C12H15FN2S/c1-15(10-4-5-10)7-8-2-3-9(13)6-11(8)12(14)16/h2-3,6,10H,4-5,7H2,1H3,(H2,14,16)
InChIKeyMJHCLEJQAZQAQY-UHFFFAOYSA-N
XLogP2.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 55172130
2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292633
5-fluoro-2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 114949509
5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 104552055
5-fluoro-N'-hydroxy-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzenecarboximidamide
CID 76994502
4-fluoro-2-[[methyl-(2-methylcyclohexyl)amino]methyl]benzenecarbothioamide
CID 64763943
2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide
CID 63293153
5-fluoro-2-[(2-methylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 63293075
2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide
CID 24707191
5-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline
CID 64768605
N-[[2-(aminomethyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine
CID 64770083
2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide
CID 63673867

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide (CID 63292626) is 2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide is CN(Cc1ccc(F)cc1C(N)=S)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide?
The InChIKey is MJHCLEJQAZQAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2S/c1-15(10-4-5-10)7-8-2-3-9(13)6-11(8)12(14)16/h2-3,6,10H,4-5,7H2,1H3,(H2,14,16).
What are the key properties of 2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide?
2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide has a molecular weight of 238.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63292626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).