2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide

C14H19FN2S — CID 107115599

IUPAC2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide
SMILESCC1CC1CN(C)Cc1cccc(C(N)=S)c1F
InChIInChI=1S/C14H19FN2S/c1-9-6-11(9)8-17(2)7-10-4-3-5-12(13(10)15)14(16)18/h3-5,9,11H,6-8H2,1-2H3,(H2,16,18)
InChIKeyFDWRUIUTARINLR-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.55
Rot. Bonds5

About 2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide

2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide (PubChem CID 107115599) has the molecular formula C14H19FN2S and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide
PubChem CID107115599
Molecular FormulaC14H19FN2S
Molecular Weight266.38 g/mol
Exact Mass266.13
IUPAC Name2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide
SMILESCC1CC1CN(C)Cc1cccc(C(N)=S)c1F
InChIInChI=1S/C14H19FN2S/c1-9-6-11(9)8-17(2)7-10-4-3-5-12(13(10)15)14(16)18/h3-5,9,11H,6-8H2,1-2H3,(H2,16,18)
InChIKeyFDWRUIUTARINLR-UHFFFAOYSA-N
XLogP2.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.55
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-N'-hydroxy-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarboximidamide
CID 107116609
3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115361
2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115572
2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide
CID 107115327
2-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 107115321
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115607
2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 63683981
3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115319
2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115404
2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide
CID 107115542
2-fluoro-N'-hydroxy-3-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 107117189
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide
CID 107115437

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide (CID 107115599) is 2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide is CC1CC1CN(C)Cc1cccc(C(N)=S)c1F.
What is the InChIKey of 2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide?
The InChIKey is FDWRUIUTARINLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2S/c1-9-6-11(9)8-17(2)7-10-4-3-5-12(13(10)15)14(16)18/h3-5,9,11H,6-8H2,1-2H3,(H2,16,18).
What are the key properties of 2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide?
2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide has a molecular weight of 266.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 107115599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).