3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide

C13H17FN2S — CID 107115361

IUPAC3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1F)CC1CC1
InChIInChI=1S/C13H17FN2S/c1-16(7-9-5-6-9)8-10-3-2-4-11(12(10)14)13(15)17/h2-4,9H,5-8H2,1H3,(H2,15,17)
InChIKeyNYLARKYWBKSDJD-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.30
Rot. Bonds5

About 3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide

3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107115361) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
PubChem CID107115361
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1F)CC1CC1
InChIInChI=1S/C13H17FN2S/c1-16(7-9-5-6-9)8-10-3-2-4-11(12(10)14)13(15)17/h2-4,9H,5-8H2,1H3,(H2,15,17)
InChIKeyNYLARKYWBKSDJD-UHFFFAOYSA-N
XLogP2.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.30
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-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115572
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115607
2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide
CID 107115599
2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide
CID 107115327
2-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 107115321
2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide
CID 107115542
2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid
CID 107119509
3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115319
2-fluoro-N'-hydroxy-3-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 107117189
2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115404
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-(1-methylpiperidin-4-yl)methanamine
CID 107113400
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116621

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide (CID 107115361) is 3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide is CN(Cc1cccc(C(N)=S)c1F)CC1CC1.
What is the InChIKey of 3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is NYLARKYWBKSDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-16(7-9-5-6-9)8-10-3-2-4-11(12(10)14)13(15)17/h2-4,9H,5-8H2,1H3,(H2,15,17).
What are the key properties of 3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide?
3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 252.36 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107115361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).