3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide

C15H24FN3S — CID 107115742

IUPAC3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide
SMILESCCN(Cc1cccc(C(N)=S)c1F)C(C)CN(C)C
InChIInChI=1S/C15H24FN3S/c1-5-19(11(2)9-18(3)4)10-12-7-6-8-13(14(12)16)15(17)20/h6-8,11H,5,9-10H2,1-4H3,(H2,17,20)
InChIKeyFQJKOHACFOOILD-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.23
Rot. Bonds7

About 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide

3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107115742) has the molecular formula C15H24FN3S and a molecular weight of 297.44 g/mol. Its IUPAC name is 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide
PubChem CID107115742
Molecular FormulaC15H24FN3S
Molecular Weight297.44 g/mol
Exact Mass297.17
IUPAC Name3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide
SMILESCCN(Cc1cccc(C(N)=S)c1F)C(C)CN(C)C
InChIInChI=1S/C15H24FN3S/c1-5-19(11(2)9-18(3)4)10-12-7-6-8-13(14(12)16)15(17)20/h6-8,11H,5,9-10H2,1-4H3,(H2,17,20)
InChIKeyFQJKOHACFOOILD-UHFFFAOYSA-N
XLogP2.23
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 107115321
3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116403
2-[(3-carbamothioyl-2-fluorophenyl)methyl-methylamino]acetamide
CID 107115327
3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115361
5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide
CID 103189034
2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 54999669
2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide
CID 107108664
3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115319
2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide
CID 107115599
2-fluoro-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115404
3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide
CID 55176274
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115607

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide (CID 107115742) is 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide is CCN(Cc1cccc(C(N)=S)c1F)C(C)CN(C)C.
What is the InChIKey of 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is FQJKOHACFOOILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3S/c1-5-19(11(2)9-18(3)4)10-12-7-6-8-13(14(12)16)15(17)20/h6-8,11H,5,9-10H2,1-4H3,(H2,17,20).
What are the key properties of 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide?
3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 297.44 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107115742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).