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

C15H21FN2S — CID 55172130

IUPAC2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide
SMILESCC(C)CN(Cc1ccc(F)cc1C(N)=S)C1CC1
InChIInChI=1S/C15H21FN2S/c1-10(2)8-18(13-5-6-13)9-11-3-4-12(16)7-14(11)15(17)19/h3-4,7,10,13H,5-6,8-9H2,1-2H3,(H2,17,19)
InChIKeyDEGKLFRNLFBSCW-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.08
Rot. Bonds6

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

2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide (PubChem CID 55172130) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide
PubChem CID55172130
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide
SMILESCC(C)CN(Cc1ccc(F)cc1C(N)=S)C1CC1
InChIInChI=1S/C15H21FN2S/c1-10(2)8-18(13-5-6-13)9-11-3-4-12(16)7-14(11)15(17)19/h3-4,7,10,13H,5-6,8-9H2,1-2H3,(H2,17,19)
InChIKeyDEGKLFRNLFBSCW-UHFFFAOYSA-N
XLogP3.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.08
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-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292633
2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292626
2-[[butyl(cyclopropyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 64763583
3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76911897
5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 104552055
2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid
CID 63289445
3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 102666313
N-[[2-(aminomethyl)-5-fluorophenyl]methyl]-N-(3-methylbutyl)cyclopropanamine
CID 79000673
5-fluoro-2-[(2-methylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 63293075
2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-difluorophenyl)ethanone
CID 55001742
3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 55002261
5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide
CID 63293236

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide (CID 55172130) is 2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide is CC(C)CN(Cc1ccc(F)cc1C(N)=S)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide?
The InChIKey is DEGKLFRNLFBSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S/c1-10(2)8-18(13-5-6-13)9-11-3-4-12(16)7-14(11)15(17)19/h3-4,7,10,13H,5-6,8-9H2,1-2H3,(H2,17,19).
What are the key properties of 2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide?
2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide has a molecular weight of 280.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 55172130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).