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

C15H21FN2S — CID 63292633

IUPAC2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide
SMILESCCCCN(Cc1ccc(F)cc1C(N)=S)C1CC1
InChIInChI=1S/C15H21FN2S/c1-2-3-8-18(13-6-7-13)10-11-4-5-12(16)9-14(11)15(17)19/h4-5,9,13H,2-3,6-8,10H2,1H3,(H2,17,19)
InChIKeyFNEBFZNULRIIMD-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.22
Rot. Bonds7

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

2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide (PubChem CID 63292633) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide
PubChem CID63292633
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide
SMILESCCCCN(Cc1ccc(F)cc1C(N)=S)C1CC1
InChIInChI=1S/C15H21FN2S/c1-2-3-8-18(13-6-7-13)10-11-4-5-12(16)9-14(11)15(17)19/h4-5,9,13H,2-3,6-8,10H2,1H3,(H2,17,19)
InChIKeyFNEBFZNULRIIMD-UHFFFAOYSA-N
XLogP3.22
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.22
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]-4-fluorobenzenecarbothioamide
CID 64763583
2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 55172130
4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61441292
2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292626
3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115319
2-amino-N-butyl-N-cyclopropyl-5-fluorobenzamide
CID 60944357
2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid
CID 63289445
5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 104552055
2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 64763758
2-[[butyl(cyclopropyl)amino]methyl]-5-chloroaniline
CID 55037213
2-[butyl(cyclopropyl)amino]-1-(2,4-difluorophenyl)ethanone
CID 61445644
2-[(4-ethyl-N-methylanilino)methyl]-5-fluorobenzenecarbothioamide
CID 63293153

Frequently Asked Questions

What is the IUPAC name of 2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide (CID 63292633) is 2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide is CCCCN(Cc1ccc(F)cc1C(N)=S)C1CC1.
What is the InChIKey of 2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide?
The InChIKey is FNEBFZNULRIIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S/c1-2-3-8-18(13-6-7-13)10-11-4-5-12(16)9-14(11)15(17)19/h4-5,9,13H,2-3,6-8,10H2,1H3,(H2,17,19).
What are the key properties of 2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide?
2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide has a molecular weight of 280.41 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63292633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).