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

C13H17FN2S — CID 107879514

IUPAC5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESCN(Cc1ccc(F)c(C(N)=S)c1)C1CCC1
InChIInChI=1S/C13H17FN2S/c1-16(10-3-2-4-10)8-9-5-6-12(14)11(7-9)13(15)17/h5-7,10H,2-4,8H2,1H3,(H2,15,17)
InChIKeyHSPOCXUETIRSGA-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.44
Rot. Bonds4

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

5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879514) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
PubChem CID107879514
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESCN(Cc1ccc(F)c(C(N)=S)c1)C1CCC1
InChIInChI=1S/C13H17FN2S/c1-16(10-3-2-4-10)8-9-5-6-12(14)11(7-9)13(15)17/h5-7,10H,2-4,8H2,1H3,(H2,15,17)
InChIKeyHSPOCXUETIRSGA-UHFFFAOYSA-N
XLogP2.44
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.44
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

5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879297
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339207
4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788720
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 107879242
5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879322
4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788695
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879201
5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879268
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107879377
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-N-methylcyclobutanamine
CID 107878648
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879246
N-[(4-amino-3-fluorophenyl)methyl]-N-methylcycloheptanamine
CID 55159078

Frequently Asked Questions

What is the IUPAC name of 5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide (CID 107879514) is 5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide is CN(Cc1ccc(F)c(C(N)=S)c1)C1CCC1.
What is the InChIKey of 5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is HSPOCXUETIRSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-16(10-3-2-4-10)8-9-5-6-12(14)11(7-9)13(15)17/h5-7,10H,2-4,8H2,1H3,(H2,15,17).
What are the key properties of 5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide?
5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 252.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).